Ketcher 03232009302D 1   1.00000     0.00000     0

  9  8  0     0  0            999 V2000
   20.2392   -6.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1053   -6.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9714   -6.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8374   -6.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7033   -6.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5693   -6.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3733   -6.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4714   -7.7309    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.4713   -7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  1  7  1  0     0  0
  3  8  1  0     0  0
  3  9  1  0     0  0
M  END
> <ID>
CHEBI:146780

> <NAME>
3-methyl-3-sulfanylhexan-1-ol

> <DEFINITION>
A primary alcohol that is hexan-1-ol which is substituted by a methyl group and a thiol group at position 3. It is the odor component of human axilla sweat and the major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
3M3SH; 3-methyl-3-sulphanylhexan-1-ol; 3-methyl-3-sulfanylhexan-1-ol; 3-methyl-3-sulfanyl-hexan-1-ol; 3-methyl-3-sulfanyl-1-hexanol; 3-methyl-3-mercaptohexan-1-ol; 3-mercapto-3-methylhexan-1-ol; 3-mercapto-3-methyl-1-hexanol

> <IUPAC_NAME>
3-methyl-3-sulfanylhexan-1-ol

> <FORMULA>
C7H16OS

> <MASS>
148.260

> <MONOISOTOPIC_MASS>
148.09219

> <CHARGE>
0

> <SMILES>
C(CC(CCO)(S)C)C

> <INCHI>
InChI=1S/C7H16OS/c1-3-4-7(2,9)5-6-8/h8-9H,3-6H2,1-2H3

> <INCHIKEY>
PSALIMFZUGITJC-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
307964-23-4

> <AGRICOLA_CITATION>
IND44654748

> <PUBMED_CITATION>
17191896; 17191898; 17192014; 17193253; 18515361; 24533866; 26163522; 26840760; 27789516; 28062945; 29966586

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