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84583-07-3 | methyl 3-methyl-4-oxotetrahydro-2h-thiopyran-3-carboxylate
CAS No: 84583-07-3 Catalog No: AG004UED MDL No:
Product Description
Catalog Number:
AG004UED
Chemical Name:
methyl 3-methyl-4-oxotetrahydro-2h-thiopyran-3-carboxylate
CAS Number:
84583-07-3
Molecular Formula:
C8H12O3S
Molecular Weight:
188.2441
IUPAC Name:
methyl 3-methyl-4-oxothiane-3-carboxylate
InChI:
InChI=1S/C8H12O3S/c1-8(7(10)11-2)5-12-4-3-6(8)9/h3-5H2,1-2H3
InChI Key:
XBTXUZBFDFXDGA-UHFFFAOYSA-N
SMILES:
COC(=O)C1(C)CSCCC1=O
NSC Number:
152591
Properties
Complexity:
214
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:
2
Topological Polar Surface Area:
68.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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