chempirical

3-(Methylthio)hexyl acetate

C9H18O2SCAS 51755-85-2190.30 g/mol

Open in Covalent MOL file
OOS
EsterSulfide

Properties

Molecular formula
C9H18O2S
Molar mass
190.30 g/mol
Exact mass
190.1028 Da
logP
2.47Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
6

Identifiers

CAS number
51755-85-2
SMILES
CCCC(CCOC(C)=O)SC
InChIKey
VIQXICKUKPVFRK-UHFFFAOYSA-N
InChI
InChI=1S/C9H18O2S/c1-4-5-9(12-3)6-7-11-8(2)10/h9H,4-7H2,1-3H3

Weigh it out

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

Names and synonyms

2 names
  • 1-Hexanol, 3-(methylthio)-, 1-acetate
  • 1-Hexanol, 3-(methylthio)-, acetate

Work with 3-(Methylthio)hexyl 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 acetate136954-20-657 % similar Propyl acetate109-60-453 % similar Butyl acetate123-86-450 % similar Isoamyl acetate123-92-249 % similar Amyl acetate628-63-749 % similar 1,3-Nonanediol acetate1322-17-448 % similar Heptyl acetate112-06-147 % similar Octyl acetate112-14-147 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook