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Ethyl 2- (ethylthio) acetate

CAT: 0127-OR1054128Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1054128Size:250 mg
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CAS Number
17640-29-8
MDL Number
MFCD03248795
Purity
95%
Smiles
O=C(OCC)CSCC

Chemical Information

Ethyl 2-(ethylthio)acetate
CAS Number17640-29-8
PubChem CID350365
IUPAC Nameethyl 2-ethylsulfanylacetate
Molecular FormulaC6H12O2S
Molecular Weight148.23
XLogP1.5
Topological Polar Surface Area51.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count9
Formal Charge0
Complexity83
SMILES
CCOC(=O)CSCC
InChI
InChI=1S/C6H12O2S/c1-3-8-6(7)5-9-4-2/h3-5H2,1-2H3
InChIKey
NXPMXDWMIGAPCN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl 2-(ethylthio)acetate
CAS: 17640-29-8
CID: 350365
Formula: C6H12O2S
MW: 148.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight148.23
XLogP31.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass148.05580079
Monoisotopic Mass148.05580079
Topological Polar Surface Area51.6 Ų
Heavy Atom Count9
Formal Charge0
Complexity83.1
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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