chempirical

3-Mercaptohexyl hexanoate

C12H24O2SCAS 136954-22-8232.38 g/mol

Open in Covalent MOL file
OOSH
EsterThiol

Properties

Molecular formula
C12H24O2S
Molar mass
232.38 g/mol
Exact mass
232.1497 Da
logP
3.60Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
9

Identifiers

CAS number
136954-22-8
SMILES
CCCCCC(=O)OCCC(S)CCC
InChIKey
KVXKOWZLYWBURN-UHFFFAOYSA-N
InChI
InChI=1S/C12H24O2S/c1-3-5-6-8-12(13)14-10-9-11(15)7-4-2/h11,15H,3-10H2,1-2H3

Weigh it out

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

Names and synonyms

1 names
  • Hexanoic acid, 3-mercaptohexyl ester

Work with 3-Mercaptohexyl hexanoate

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-Sulfanylhexyl butyrate136954-21-779 % similar Isoamyl hexanoate2198-61-065 % similar Isoamyl octanoate2035-99-663 % similar Isoamyl laurate6309-51-963 % similar Pentyl hexanoate540-07-862 % similar Propyl hexanoate626-77-762 % similar Butyl hexanoate626-82-462 % similar Dioctyl adipate123-79-560 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook