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3- (Methylsulfanyl) Hexyl Acetate

CAT: 0931-T203933-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T203933-01Size:50 mg
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CAS Number
51755-85-2
Target
Others
Related Pathways
Others
Bioactivity
3- (Methylsulfanyl) Hexyl Acetate is a sulfur-containing ester compound widely used in biochemical experiments and drug synthesis research.
Smiles
O=C(OCCC(SC)CCC)C
Molecular Formula
C9H18O2S
Molecular Weight
190.3
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-(Methylthio)hexyl acetate

(S)-3-Methylthiohexyl acetate is a carboxylic ester.

CAS Number51755-85-2
PubChem CID62013
IUPAC Name3-methylsulfanylhexyl acetate
Molecular FormulaC9H18O2S
Molecular Weight190.31
XLogP2.4
Topological Polar Surface Area51.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Heavy Atom Count12
Formal Charge0
Complexity126
SMILES
CCCC(CCOC(=O)C)SC
InChI
InChI=1S/C9H18O2S/c1-4-5-9(12-3)6-7-11-8(2)10/h9H,4-7H2,1-3H3
InChIKey
VIQXICKUKPVFRK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(Methylthio)hexyl acetate
CAS: 51755-85-2
CID: 62013
Formula: C9H18O2S
MW: 190.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight190.31
XLogP32.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Exact Mass190.10275099
Monoisotopic Mass190.10275099
Topological Polar Surface Area51.6 Ų
Heavy Atom Count12
Formal Charge0
Complexity126
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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