Benzyl mercaptan
PubChem CID: 7509
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | BENZYL MERCAPTAN, Phenylmethanethiol, Benzenemethanethiol, 100-53-8, Benzylthiol, Thiobenzyl alcohol, alpha-Toluenethiol, Toluene-alpha-thiol, Benzylhydrosulfide, Benzylmercaptan, alpha-Mercaptotoluene, Phenylmethyl mercaptan, Benzyl hydrosulfide, Methanethiol, phenyl-, benzyl thiol, (Mercaptomethyl)benzene, alpha-Toluolthiol, alpha-Tolyl mercaptan, phenyl-methanethiol, Toluene, alpha-mercapto-, .alpha.-Toluenethiol, a-toluenethiol, USAF ex-1509, .alpha.-Tolyl mercaptan, FEMA No. 2147, .alpha.-Toluolthiol, benzylsulfane, NSC 41897, CCRIS 9101, HSDB 2105, UNII-OS34A21OBZ, EINECS 202-862-5, OS34A21OBZ, (Thiomethyl)benzene, BRN 0605864, DODEOYL BENZYL MERCAPTAN, a-Toluenethiol, 8CI, DTXSID6026664, alpha-Mercapto-Toluene, AI3-22955, .alpha.-Mercaptotoluene, Benzenemethanethiol, 9CI, NSC-41897, TOLUENE-.ALPHA.-THIOL, DTXCID206664, BENZYL MERCAPTAN [FHFI], BENZYL MERCAPTAN [HSDB], THIOBENZYL ALCOHOL [MI], CHEMBL1224557, FEMA 2147, CHEBI:137674, BENZYL MERCAPTAN [USP-RS], 4-06-00-02632 (Beilstein Handbook Reference), 16528-58-8, BENZYL MERCAPTAN (USP-RS), benzyl-MERCAPTAN, benzylmercaptane, alphaToluolthiol, a-Toluolthiol, toluene-a-thiol, alphaToluenethiol, a-Mercaptotoluene, a-Tolyl mercaptan, alpha -toluolthiol, phenyl methanethiol, alphaMercaptotoluene, BnSH, alpha -toluenethiol, benzyl hydrosulphide, alphaTolyl mercaptan, Methanethiol, phenyl, Toluene-I+--thiol, MFCD00004867, alpha -mercaptotoluene, Toluene, alphamercapto, alpha -tolyl mercaptan, Benzyl mercaptan, 99%, Usaf ek-1509, SCHEMBL205, Benzyl Mercaptan - 96%, WLN: SH1R, Benzyl mercaptan, 99%, FG, NSC41897, Tox21_200129, BDBM50325566, Benzyl mercaptan, analytical standard, NSC229567, STL299685, Thiomethyl resin (200-400 mesh), AKOS000120383, AT29982, FB05260, NSC-229567, NCGC00248534-01, NCGC00257683-01, CAS-100-53-8, FT111714, Benzyl mercaptan, purum, >=99.0% (GC), DB-003602, NS00020907, T0287, EN300-16494, A800227, Q3740628, Z55948218, F0001-0020, Benzyl mercaptan, United States Pharmacopeia (USP) Reference Standard, SDQ |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 1.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | SCcccccc6 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Flavouring agent |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 55.4 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P14902 |
| Iupac Name | phenylmethanethiol |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT1078 |
| Xlogp | 2.4 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H8S |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UENWRTRMUIOCKN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1428571428571428 |
| Logs | -2.368 |
| Rotatable Bond Count | 1.0 |
| State | Liquid |
| Logd | 2.529 |
| Synonyms | (Mercaptomethyl)benzene, (mercaptomethyl)polystyrene, (Thiomethyl)benzene, &alpha, -mercaptotoluene, &alpha, -toluenethiol, &alpha, -toluolthiol, &alpha, -tolyl mercaptan, a-Toluenethiol, 8CI, alpha -Mercaptotoluene, alpha -Toluenethiol, alpha -Toluolthiol, alpha -Tolyl mercaptan, alpha-Mercapto-toluene, Alpha-mercaptotoluene, Alpha-toluenethiol, Alpha-toluolthiol, Alpha-tolyl mercaptan, Benzenemethanethiol, Benzenemethanethiol, 9CI, Benzyl hydrosulfide, Benzyl mercaptan, Benzyl thiol, Benzylhydrosulfide, Benzylthiol, Dodeoyl benzyl mercaptan, FEMA 2147, Mercaptomethyl, polymer-bound, Methanethiol, phenyl-, Phenyl-methanethiol, Phenylmethyl mercaptan, Thiobenzyl alcohol, Thiol, polymer-bound, Toluene-alpha-thiol, Toluene, alpha-mercapto-, alpha-Mercaptotoluene, alpha-Toluenethiol, alpha-Toluolthiol, a-Mercaptotoluene, Α-mercaptotoluene, a-Toluenethiol, Α-toluenethiol, a-Toluolthiol, Α-toluolthiol, Benzyl hydrosulphide, Toluene-a-thiol, Toluene-α-thiol, (Mercaptomethyl)polystyrene, a-Toluenethiol, 8ci, alpha-mercapto-Toluene, alpha-Tolyl mercaptan, Benzenemethanethiol, 9ci, Phenylmethanethiol, benzyl thiol |
| Substituent Name | Monocyclic benzene moiety, Alkylthiol, Hydrocarbon derivative, Organosulfur compound, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | CS |
| Compound Name | Benzyl mercaptan |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 124.035 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 124.035 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 124.21 |
| 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 | -2.6425896 |
| Inchi | InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 |
| Smiles | C1=CC=C(C=C1)CS |
| 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 Anemarrhena Asphodeloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Royleana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Mansoa Alliacea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1051 - 4. Outgoing r'ship
FOUND_INto/from Petiveria Alliacea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9700426 - 5. Outgoing r'ship
FOUND_INto/from Strychnos Froesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all