Ketcher 09041716472D 1   1.00000     0.00000     0

  8  8  0     0  0            999 V2000
    6.0360   -5.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1699   -6.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1699   -7.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0360   -7.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9019   -7.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9019   -6.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0360   -4.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9019   -4.1787    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  1  6  1  0     0  0
  1  7  1  0     0  0
  7  8  1  0     0  0
M  END
> <ID>
CHEBI:137674

> <NAME>
benzyl thiol

> <DEFINITION>
A thiol that is toluene in which one of the methyl hydrogens has been replaced by a sulfanyl group.

> <STAR>
3

> <SYNONYM>
Toluene-alpha-thiol; toluene-alpha-thiol; Thiobenzyl alcohol; Phenylmethyl mercaptan; benzylthiol; benzylthiol; Benzyl mercaptan; Benzyl hydrosulfide; benzenemethanethiol; alpha-Toluolthiol; alpha-Toluenethiol; alpha-Toluenethiol; alpha-Mercaptotoluene; alpha-Mercaptotoluene; (mercaptomethyl)benzene

> <IUPAC_NAME>
phenylmethanethiol

> <FORMULA>
C7H8S

> <MASS>
124.205

> <MONOISOTOPIC_MASS>
124.03467

> <CHARGE>
0

> <SMILES>
C1(=CC=CC=C1)CS

> <INCHI>
InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2

> <INCHIKEY>
UENWRTRMUIOCKN-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
100-53-8

> <REAXYS_REGISTRY_NUMBER>
605864

> <CHEMIDPLUS>
100-53-8

> <METACYC_ACCESSION>
CPD-21128

> <NIST_CHEMISTRY_WEBBOOK>
100-53-8

> <WIKIPEDIA_ACCESSION>
enzyl_mercaptan

> <PUBMED_CITATION>
12590483; 19962152; 23386308; 25284255; 25516366; 26358562; 26708339; 9920748

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