Phenethyl Isothiocyanate
PubChem CID: 16741
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| Compound Synonyms | 2-Phenylethyl isothiocyanate, Phenethyl isothiocyanate, 2257-09-2, Phenylethyl isothiocyanate, (2-Isothiocyanatoethyl)benzene, 2-isothiocyanatoethylbenzene, Benzene, (2-isothiocyanatoethyl)-, PEITC, Phenylaethylsenfoel, PHENETHYLISOTHIOCYANATE, ISOTHIOCYANIC ACID, PHENETHYL ESTER, 2-phenethyl isothiocyanate, beta-Phenylethyl isothiocyanate, phenethyl-isothiocyanate, .beta.-Phenylethyl isothiocyanate, CHEBI:351346, 6U7TFK75KV, beta-Phenethyl isothiocyanate, Phenylaethylsenfoel [German], MFCD00004821, NSC 87868, CCRIS 3146, DTXSID5021120, EINECS 218-855-5, NSC-87868, BRN 2084162, CHEMBL151649, DTXCID901120, .beta.-Phenethyl isothiocyanate, 1-Isothiocyanato-2-phenylethane, FEMA NO. 4014, NSC87868, PHENETHYL ISOTHIOCYANATE [MI], Isothiocyanic Acid 2-Phenylethyl Ester, PHENYLETHYL ISOTHIOCYANATE [FHFI], 4-12-00-02476 (Beilstein Handbook Reference), 2-phenylethylisothiocyanate, 1-ISOTHIOCYANATO-2-PHENYLETHANE (1,1,2,2-D4), 2-Phenylethyl Isothiocyanate, (2-Isothiocyanatoethyl)benzene, Phenethyl Mustard Oil, , WLN: SCN2R, 2Phenylethyl isothiocyanate, ss-Phenethyl isothiocyanate, betaPhenethyl isothiocyanate, Epitope ID:138724, UNII-6U7TFK75KV, betaPhenylethyl isothiocyanate, (2Isothiocyanatoethyl)benzene, SCHEMBL156960, Phenethyl isothiocyanate, 99%, Benzene, (2isothiocyanatoethyl), IZJDOKYDEWTZSO-UHFFFAOYSA-, (2-Isothiocyanato-ethyl)-benzene, (2-Isothiocyanatoethyl)benzene #, 1-(2-isothiocyanatoethyl)benzene, 2-Phenylethyl isothiocyanate, FG, HMS1783C17, HMS3870G13, Tox21_200100, (2-Isothiocyanatoethyl)benzene, 9CI, BBL009999, BDBM50240850, STK397325, AKOS000119469, DB12695, FP08224, JC-5411, NCGC00248526-01, NCGC00257654-01, AC-12769, AS-17373, BP-12941, DA-66670, HY-23155, NCI60_041942, CAS-2257-09-2, DB-045947, Isothiocyanic acid .beta.-phenylethyl ester, NS00013118, P0986, Phenethyl isothiocyanate, analytical standard, EN300-17386, D92051, Q7181339, BRD-K56700933-001-02-1, BRD-K56700933-001-03-9, Phenethyl isothiocyanate, 2-Phenylethyl isothiocyanate, Z56924472, F0001-0795, InChI=1/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2, 218-855-5 |
|---|---|
| Ghose Rule | True |
| 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=NCCcccccc6 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Phenethyl isothiocyanate, also known as peitc or beta-phenylethyl isothiocyanic acid, belongs to benzene and substituted derivatives class of compounds. Those are aromatic compounds containing one monocyclic ring system consisting of benzene. Phenethyl isothiocyanate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Phenethyl isothiocyanate is a bitter, gooseberry, and green tasting compound and can be found in a number of food items such as herbs and spices, brassicas, horseradish, and cabbage, which makes phenethyl isothiocyanate a potential biomarker for the consumption of these food products. Phenethyl isothiocyanate (PEITC) is a naturally occurring isothiocyanate whose precursor, gluconasturtiin is found in some cruciferous vegetables, especially watercress . |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 144.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q92887, n.a., O75762, P05181, P33527, O94956, Q9NPD5, Q9Y6L6, Q99814, P14174, P11509, Q16696, Q8NER1, Q93008, Q16236, P10275, P04792, P19838, P05412 |
| Iupac Name | 2-isothiocyanatoethylbenzene |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT346, NPT241, NPT1250, NPT240, NPT2599, NPT472 |
| Xlogp | 3.5 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H9NS |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IZJDOKYDEWTZSO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -3.162 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.671 |
| Synonyms | (2-Isothiocyanatoethyl)benzene, 2-Phenylethyl isothiocyanate, beta-Phenethyl isothiocyanate, beta-Phenylethyl isothiocyanate, PEITC, Phenethyl mustard oil, Phenylaethylsenfoel, Phenylethyl isothiocyanate, 2-Phenylethyl isothiocyanic acid, b-Phenethyl isothiocyanate, b-Phenethyl isothiocyanic acid, beta-Phenethyl isothiocyanic acid, Β-phenethyl isothiocyanate, Β-phenethyl isothiocyanic acid, b-Phenylethyl isothiocyanate, b-Phenylethyl isothiocyanic acid, beta-Phenylethyl isothiocyanic acid, Β-phenylethyl isothiocyanate, Β-phenylethyl isothiocyanic acid, Phenylethyl isothiocyanic acid, (2-Isothiocyanatoethyl)benzene, 9ci, Phenethyl isothiocyanate, Phenethylisothiocyanate, PEITC compound, Phenethyl isothiocyanic acid, 1-phenylethylisothiocyanate, 2-ph-et-isothiocyanate, 2-phenylethyl isothiocyanate, 2-phenylethyl-isothiocyanate, 2-phenylethylisothiocyanate, phenethyl isothiocyante, phenylethyl isothiocyanate, phenylethyl isothiocyanate a |
| Esol Class | Soluble |
| Functional Groups | CN=C=S |
| Compound Name | Phenethyl Isothiocyanate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 163.046 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 163.046 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 163.24 |
| 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 | -3.2438553636363636 |
| Inchi | InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2 |
| Smiles | C1=CC=C(C=C1)CCN=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 Allium Sativum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2068 - 2. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2068 - 3. Outgoing r'ship
FOUND_INto/from Brassica Juncea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662616 - 5. Outgoing r'ship
FOUND_INto/from Brassica Nigra (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 6. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Equisetum Palustre (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700020 - 10. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699155 - 11. Outgoing r'ship
FOUND_INto/from Nasturtium Officinale (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 12. Outgoing r'ship
FOUND_INto/from Raphanus Raphanistrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698955 - 13. Outgoing r'ship
FOUND_INto/from Satureja Hortensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2068 - 14. Outgoing r'ship
FOUND_INto/from Satureja Montana (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2068 - 15. Outgoing r'ship
FOUND_INto/from Sinapis Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Thymus Serpyllum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2068 - 17. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2068