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16516-12-4 | Propanoic acid, 3-ethoxy-3-thioxo-, ethyl ester
CAS No: 16516-12-4 Catalog No: AG001VAV MDL No:
Product Description
Catalog Number:
AG001VAV
Chemical Name:
Propanoic acid, 3-ethoxy-3-thioxo-, ethyl ester
CAS Number:
16516-12-4
Molecular Formula:
C7H12O3S
Molecular Weight:
176.2334
IUPAC Name:
ethyl 3-ethoxy-3-sulfanylidenepropanoate
InChI:
InChI=1S/C7H12O3S/c1-3-9-6(8)5-7(11)10-4-2/h3-5H2,1-2H3
InChI Key:
HQVBBXPKBIHTSO-UHFFFAOYSA-N
SMILES:
CCOC(=O)CC(=S)OCC
Properties
Complexity:
145
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.051g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
176.23g/mol
Monoisotopic Mass:
176.051g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
67.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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