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3- (Acetylmercapto) hexyl acetate

CAT: 0926-LFA95425-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0926-LFA95425-01Size:1 g
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CAS Number
136954-25-1
MDL Number
MFCD02093915
Smiles
CCCC (CCOC (=O) C) SC (=O) C
Molecular Formula
C10H18O3S
Molecular Weight
218.32 g/mol
Controlled
No

Chemical Information

S-(1-(2-(Acetyloxy)ethyl)butyl) ethanethioate

S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate is a thiocarboxylic ester.

CAS Number136954-25-1
PubChem CID2733977
IUPAC Name3-acetylsulfanylhexyl acetate
Molecular FormulaC10H18O3S
Molecular Weight218.32
XLogP2.2
Topological Polar Surface Area68.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count14
Formal Charge0
Complexity192
SMILES
CCCC(CCOC(=O)C)SC(=O)C
InChI
InChI=1S/C10H18O3S/c1-4-5-10(14-9(3)12)6-7-13-8(2)11/h10H,4-7H2,1-3H3
InChIKey
GSJSVAFGVJLTNQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of S-(1-(2-(Acetyloxy)ethyl)butyl) ethanethioate
CAS: 136954-25-1
CID: 2733977
Formula: C10H18O3S
MW: 218.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight218.32
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass218.09766561
Monoisotopic Mass218.09766561
Topological Polar Surface Area68.7 Ų
Heavy Atom Count14
Formal Charge0
Complexity192
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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