Benzyl Thiocyanate
PubChem CID: 18170
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| Compound Synonyms | Benzyl thiocyanate, 3012-37-1, Tropeolin, Thiocyanic acid, phenylmethyl ester, BENZYLTHIOCYANATE, Solvat 14, Benzylrhodonid, Benzyl-thiocyanate, (benzylsulfanyl)carbonitrile, Thiocyanic acid, benzyl ester, Thiocyanic acid benzyl ester, alpha-Thiocyanatotoluene, phenylmethyl thiocyanate, CCRIS 3085, CHEBI:16017, Benzyl rhodanide, UNII-YX8TAO9O90, NSC 1729, EINECS 221-144-2, YX8TAO9O90, NSC 130266, BRN 1859726, DTXSID5020156, AI3-08887, NSC-1729, alpha-Thiocyanato-Toluene, .alpha.-Thiocyanatotoluene, NSC-130266, DTXCID90156, Phenylmethyl thiocyanate, 9CI, Toluene, .alpha.-thiocyanato-, 4-06-00-02680 (Beilstein Handbook Reference), BENZYL THIOCYANATE [WHO-DD], WLN: NCS1R, Toluene, alpha-thiocyanato-, a-Thiocyanatotoluene, Benzyl thiocyanic acid, Thiocyanate benzyl ester, alpha -thiocyanatotoluene, (thiocyanatomethyl)benzene, thiocyanato-methyl-benzene, Toluene, alpha -thiocyanato-, SCHEMBL129196, Thiocyanate, phenylmethyl ester, CHEMBL2251721, NSC1729, Tox21_200015, BDBM50073737, MFCD00001832, NSC130266, STK331791, AKOS005142996, Benzyl thiocyanate, >=95.0% (GC), NCGC00248493-01, NCGC00257569-01, LS-13408, CAS-3012-37-1, NS00028863, T0198, C02660, E78897, EN300-127576, A820216, AJ-087/40225997, Q18341008, 221-144-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Aminoacids |
| Deep Smiles | N#CSCcccccc6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Isolated from Lepidium sativum (garden cress) as a benzyl glucosinolate (see Benzyl glucosinolate <ht>LBB34-N</ht>) degradation production Benzyl thiocyanate is found in garden cress and brassicas. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzyl thiocyanates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 129.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P14174 |
| Iupac Name | benzyl thiocyanate |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.0 |
| Superclass | Benzenoids |
| Subclass | Benzyl thiocyanates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H7NS |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ABNDFSOIUFLJAH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.125 |
| Logs | -2.756 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 2.425 |
| Synonyms | &alpha, -thiocyanatotoluene, a-Thiocyanatotoluene, alpha -Thiocyanatotoluene, alpha-Thiocyanato-toluene, Alpha-thiocyanatotoluene, Benzyl rhodanide, Benzyl thiocyanic acid, Benzyl-thiocyanate, Benzylrhodonid, Benzylthiocyanate, Phenylmethyl thiocyanate, Phenylmethyl thiocyanate, 9CI, Solvat 14, Thiocyanate benzyl ester, Thiocyanate, phenylmethyl ester, Thiocyanic acid benzyl ester, Thiocyanic acid, benzyl ester, Thiocyanic acid, phenylmethyl ester, Toluene, &alpha, -thiocyanato-, Toluene, alpha-thiocyanato-, Tropeolin, α-thiocyanatotoluene, alpha-Thiocyanatotoluene, Α-thiocyanatotoluene, alpha-thiocyanato-Toluene, Phenylmethyl thiocyanate, 9ci, benzyl-thiocyanate |
| Substituent Name | Monocyclic benzene moiety, Sulfenyl compound, Thioether, Thiocyanate, Hydrocarbon derivative, Organosulfur compound, Organonitrogen compound, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | CSC#N |
| Compound Name | Benzyl Thiocyanate |
| 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 | -2.3308516 |
| Inchi | InChI=1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2 |
| Smiles | C1=CC=C(C=C1)CSC#N |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzyl thiocyanates |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Lepidium Sativum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Tropaeolum Majus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all