chempirical

3-Sulfanylhexyl acetate

C8H16O2SCAS 136954-20-6176.27 g/mol

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EsterThiol

Properties

Molecular formula
C8H16O2S
Molar mass
176.27 g/mol
Exact mass
176.0871 Da
logP
2.04Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
5

Identifiers

CAS number
136954-20-6
SMILES
CCCC(S)CCOC(C)=O
InChIKey
JUCARGIKESIVLB-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3

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Names and synonyms

3 names
  • 1-Hexanol, 3-mercapto-, 1-acetate
  • 3-Mercaptohexyl acetate
  • 3-Mercaptohex-1-yl acetate

Work with 3-Sulfanylhexyl acetate

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 butyrate136954-21-763 % similar 3-Mercaptohexyl hexanoate136954-22-858 % similar 3-(Methylthio)hexyl acetate51755-85-257 % similar Butyl acetate123-86-453 % similar Isoamyl acetate123-92-252 % similar Amyl acetate628-63-752 % similar Octyl acetate112-14-150 % similar 1,3-Nonanediol acetate1322-17-450 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook