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3-Mercaptohexyl acetate

CAT: 0024-sc-256522Size: 1 gDry Ice: NoHazardous: No
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CAS Number
136954-20-6

Chemical Information

3-Sulfanylhexyl acetate

3-mercaptohexyl acetate is an acetate ester obtained by formal O-acetylation of 3-mercaptohexanol. It has a role as a Saccharomyces cerevisiae metabolite. It is an acetate ester and an alkanethiol. It is functionally related to a 3-mercaptohexanol.

CAS Number136954-20-6
PubChem CID518810
IUPAC Name3-sulfanylhexyl acetate
Molecular FormulaC8H16O2S
Molecular Weight176.28
XLogP2.1
Topological Polar Surface Area27.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count11
Formal Charge0
Complexity115
SMILES
CCCC(CCOC(=O)C)S
InChI
InChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3
InChIKey
JUCARGIKESIVLB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Sulfanylhexyl acetate
CAS: 136954-20-6
CID: 518810
Formula: C8H16O2S
MW: 176.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight176.28
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass176.08710092
Monoisotopic Mass176.08710092
Topological Polar Surface Area27.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity115
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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