Benzyl Isothiocyanate
PubChem CID: 2346
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | benzyl isothiocyanate, 622-78-6, Benzylisothiocyanate, (Isothiocyanatomethyl)benzene, Benzylsenfoel, Tromacaps, Tromalyt, Urogran, Isothiocyanic acid, benzyl ester, Benzene, (isothiocyanatomethyl)-, Benzyl-isothiocyanate, isothiocyanatomethylbenzene, Isothiocyanic Acid Benzyl Ester, alpha-isothiocyanatotoluene, phenylmethyl isothiocyanate, Isothiocyanotaomethylbenzene, PMITC cpd, BITC, MFCD00004819, Toluene, alpha-isothiocyanato-, Benzylsenfoel [German], AB 2 (VAN), CCRIS 3145, NSC 118976, Isothiocyanatomethyl)benzene, isothiocyanatomethyl-benzene, EINECS 210-753-9, UNII-871J6YOR8Q, BRN 0386135, 1-(isothiocyanatomethyl)benzene, 871J6YOR8Q, AB 2, DTXSID0020155, CHEBI:17484, AI3-02736, NSC118976, NSC-118976, (isothiocyanatomethyl)-benzene, CHEMBL55285, DTXCID60155, FEMA NO. 4428, Toluene, .alpha.-isothiocyanato-, 4-12-00-02276 (Beilstein Handbook Reference), Benzylsenfoel (german), BENZYL ISOTHIOCYANATE (MART.), BENZYL ISOTHIOCYANATE [MART.], SR-05000002381, Tromocaps, benzene isothiocyanate, Benzyl isothio cyanate, Spectrum_001820, SpecPlus_000684, Tromalyt active substance, Spectrum2_000852, Spectrum3_000793, Spectrum4_001059, Spectrum5_001837, WLN: SCN1R, NCIMech_000859, alpha-Isothiocyanato-Toluene, isothiocyanato-methyl-benzene, Benzyl isothiocyanate, 98%, SCHEMBL44145, BSPBio_002526, KBioGR_001358, KBioSS_002323, DivK1c_006780, SPECTRUM1503006, SPBio_000863, (Isothiocyanatomethyl)benzene #, BITC, 17, Toluene, alpha -isothiocyanato-, KBio1_001724, KBio2_002321, KBio2_004889, KBio2_007457, KBio3_001746, Benzyl isothiocyanate, 98%, FG, HMS1921P18, Pharmakon1600-01503006, (Isothiocyanatomethyl)benzene, 9CI, BENZYL ISOTHIOCYANATE [FHFI], Tox21_201191, BBL013129, BDBM50240520, BENZYLISOTHIOCYANATE [WHO-DD], CCG-35868, NSC758206, s4783, STK399787, AKOS000212138, NSC-758206, PB43176, SDCCGMLS-0066697.P001, QTL1_000013, NCGC00094982-01, NCGC00094982-02, NCGC00094982-03, NCGC00094982-04, NCGC00258743-01, Benzyl isothiocyanate, analytical standard, BP-12924, CAS-622-78-6, HY-77813, NCI60_000455, PS-10308, SY010809, SBI-0052749.P002, DB-022613, CS-0006958, I0224, NS00011736, EN300-17059, C03098, F16583, AB00053249_03, SR-05000002381-1, SR-05000002381-2, BRD-K80253852-001-04-4, Q18341725, Z56869309, F0001-1663, 210-753-9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | S=C=NCcccccc6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Benzyl isothiocyanate, also known as alpha-isothiocyanatotoluene or isothiocyanic acid, benzyl ester, belongs to benzene and substituted derivatives class of compounds. Those are aromatic compounds containing one monocyclic ring system consisting of benzene. Benzyl isothiocyanate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Benzyl isothiocyanate is a mild, dusty, and horseradish tasting compound and can be found in a number of food items such as cabbage, garden onion, garden cress, and papaya, which makes benzyl isothiocyanate a potential biomarker for the consumption of these food products. Benzyl isothiocyanate (BITC) is an isothiocyanate found in plants of the mustard family . |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 132.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9Y2Q3, P10649, O75762, P51450, P00352, P15428, P08684, P11473, O94782, P00176, P08183, Q9NPD5, Q9Y6L6, P14174, Q8NER1, n.a., P09467, Q93008, Q7BGE6, P0DTD1, P07858, P10275, Q16236, P04792, Q03181, P05412 |
| Iupac Name | isothiocyanatomethylbenzene |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT346, NPT94, NPT151, NPT109, NPT1250, NPT472 |
| Xlogp | 3.2 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H7NS |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MDKCFLQDBWCQCV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.125 |
| Logs | -2.904 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 2.516 |
| Synonyms | alpha-Isothiocyanatotoluene, Benzylsenfoel, Isothiocyanic acid, benzyl ester, a-Isothiocyanatotoluene, Α-isothiocyanatotoluene, Isothiocyanate, benzyl ester, Benzyl isothiocyanic acid, (Isothiocyanatomethyl)-benzene, (Isothiocyanatomethyl)benzene, (Isothiocyanatomethyl)benzene, 9ci, AB 2, alpha-Isothiocyanato-toluene, Benzyl isothio cyanate, Benzyl mustard oil, Benzyl-isothiocyanate, Benzylisothiocyanate, Isothiocyanato-methyl-benzene, Isothiocyanic acid benzyl ester, Isothiocyanotaomethylbenzene, Phenylmethyl isothiocyanate, Pmitc CPD, Tromacaps, Tromalyt, Tromalyt active substance, Tromocaps, Urogran, 3-Benzylisothiocyanic acid, 3-benzylisothiocyanate, benzyl isothiocyanate, benzyl-isothiocyanate, benzylisothiocyanate |
| Esol Class | Soluble |
| Functional Groups | CN=C=S |
| Compound Name | Benzyl Isothiocyanate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 149.03 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 149.03 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 149.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.0679516 |
| Inchi | InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2 |
| Smiles | C1=CC=C(C=C1)CN=C=S |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzene and substituted derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Allamanda Cathartica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699526 - 2. Outgoing r'ship
FOUND_INto/from Alliaria Petiolata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Brassica Juncea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1530 - 7. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1335 - 8. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Carissa Carandas (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698764 - 10. Outgoing r'ship
FOUND_INto/from Cascabela Thevetia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699526 - 11. Outgoing r'ship
FOUND_INto/from Descurainia Sophia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Lepidium Apetalum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Lepidium Didymum (Plant) Rel Props:Reference:ISBN:9788172362133 - 14. Outgoing r'ship
FOUND_INto/from Lepidium Latifolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699401 - 15. Outgoing r'ship
FOUND_INto/from Lepidium Sativum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 16. Outgoing r'ship
FOUND_INto/from Moringa Oleifera (Plant) Rel Props:Reference:ISBN:9788172363130 - 17. Outgoing r'ship
FOUND_INto/from Moringa Pterygosperma (Plant) Rel Props:Reference:ISBN:9780387706375 - 18. Outgoing r'ship
FOUND_INto/from Raphanus Raphanistrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698955 - 19. Outgoing r'ship
FOUND_INto/from Salvadora Oleoides (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042053 - 20. Outgoing r'ship
FOUND_INto/from Salvadora Persica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699795 - 21. Outgoing r'ship
FOUND_INto/from Tropaeolum Majus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all