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1198-44-3 | 2H-Thiopyran-3-carboxylic acid, tetrahydro-4-oxo-, ethyl ester
CAS No: 1198-44-3 Catalog No: AG000PNV MDL No:MFCD00040797
Product Description
Catalog Number:
AG000PNV
Chemical Name:
2H-Thiopyran-3-carboxylic acid, tetrahydro-4-oxo-, ethyl ester
CAS Number:
1198-44-3
Molecular Formula:
C8H12O3S
Molecular Weight:
188.2441
MDL Number:
MFCD00040797
IUPAC Name:
ethyl 4-oxothiane-3-carboxylate
InChI:
InChI=1S/C8H12O3S/c1-2-11-8(10)6-5-12-4-3-7(6)9/h6H,2-5H2,1H3
InChI Key:
FXADJIANKOBZGT-UHFFFAOYSA-N
SMILES:
CCOC(=O)C1CSCCC1=O
NSC Number:
84522
Properties
Complexity:
191
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
188.051g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
188.241g/mol
Monoisotopic Mass:
188.051g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
68.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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