chempirical

3-Mercaptohexanol

C6H14OSCAS 51755-83-0134.24 g/mol

Open in Covalent MOL file
SHOH
AlcoholThiol

Properties

Molecular formula
C6H14OS
Molar mass
134.24 g/mol
Exact mass
134.0765 Da
logP
1.47Crippen estimate
Polar surface area
20.2 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
4

Identifiers

CAS number
51755-83-0
SMILES
CCCC(S)CCO
InChIKey
TYZFMFVWHZKYSE-UHFFFAOYSA-N
InChI
InChI=1S/C6H14OS/c1-2-3-6(8)4-5-7/h6-8H,2-5H2,1H3

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Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • 1-Hexanol, 3-mercapto-
  • 3-Mercapto-1-hexanol
  • 3-Sulfanylhexan-1-ol

Work with 3-Mercaptohexanol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-(Methylthio)-1-hexanol51755-66-945 % similar 3-Sulfanylhexyl acetate136954-20-641 % similar Propan-1-ol71-23-841 % similar 3-Sulfanylhexyl butyrate136954-21-740 % similar 2-Cyclopropylethanol2566-44-139 % similar 2-Pentanethiol2084-19-738 % similar 1-Butanol71-36-338 % similar 3-Mercaptohexyl hexanoate136954-22-837 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

6-Mercapto-1-hexanol1633-78-9 3-Mercapto-2-methylpentan-1-ol227456-27-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook