Mrv0541 03131414002D          

  8  7  0  0  0  0            999 V2000
    3.6723   -0.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350   -0.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807    0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7966   -0.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123    0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281   -0.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9438    0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123    0.8606    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <ID>
CHEBI:77690

> <NAME>
3-mercaptohexanol

> <DEFINITION>
An alkanethiol that is hexane substituted at positions 1 and 3 by hydroxy and sulfanyl groups respectively.

> <STAR>
3

> <SYNONYM>
3-Sulphanylhexan-1-ol; 3-Sulfanyl-1-hexanol; 3-sulfanyl-1-hexanol; 3-Mercaptohexan-1-ol; 3-Mercapto-1-hexanol

> <IUPAC_NAME>
3-sulfanylhexan-1-ol

> <FORMULA>
C6H14OS

> <MASS>
134.24000

> <MONOISOTOPIC_MASS>
134.07654

> <CHARGE>
0

> <SMILES>
CCCC(S)CCO

> <INCHI>
InChI=1S/C6H14OS/c1-2-3-6(8)4-5-7/h6-8H,2-5H2,1H3

> <INCHIKEY>
TYZFMFVWHZKYSE-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
51755-83-0

> <REAXYS_REGISTRY_NUMBER>
1846873

> <CHEMIDPLUS>
51755-83-0

> <NIST_CHEMISTRY_WEBBOOK>
51755-83-0

> <AGRICOLA_CITATION>
IND500675793

> <PUBMED_CITATION>
12769536; 21332202; 21854044; 22663147; 22868118; 24576684

$$$$