Ketcher 08062010162D 1   1.00000     0.00000     0

  7  6  0     1  0            999 V2000
   -1.8557   -0.2143    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5877   -0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218    0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4538    0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3198   -0.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219    1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5877   -1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0     0  0
  3  2  1  0     0  0
  2  4  1  0     0  0
  4  5  1  0     0  0
  3  6  1  0     0  0
  2  7  1  0     0  0
M  END
> <ID>
CHEBI:156147

> <NAME>
2-methyl-3-sulfanylbutan-1-ol

> <DEFINITION>
An alkanethiol that is butan-1-ol substituted at positions 2 and 3 by methyl and sulfanyl groups respectively.

> <STAR>
3

> <SYNONYM>
3-mercapto-2-methyl-1-butanol; 2-methyl-3-sulfanylbutan-1-ol; 2-methyl-3-mercapto-1-butanol

> <IUPAC_NAME>
2-methyl-3-sulfanylbutan-1-ol

> <FORMULA>
C5H12OS

> <MASS>
120.210

> <MONOISOTOPIC_MASS>
120.06089

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C5H12OS/c1-4(3-6)5(2)7/h4-7H,3H2,1-2H3

> <INCHIKEY>
RFMHFOPFUZZBAD-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
227456-33-9

> <CHEMIDPLUS>
227456-33-9

> <METACYC_ACCESSION>
CPD-21110

> <PUBMED_CITATION>
17191898; 17249683; 20103162; 23278215; 31659900

$$$$