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115961-71-2 | 2H-Thiopyran-2,2-dicarboxylic acid, 3,6-dihydro-3-methyl-, 2,2-diethyl ester
CAS No: 115961-71-2 Catalog No: AG000H7T MDL No:
Product Description
Catalog Number:
AG000H7T
Chemical Name:
2H-Thiopyran-2,2-dicarboxylic acid, 3,6-dihydro-3-methyl-, 2,2-diethyl ester
CAS Number:
115961-71-2
Molecular Formula:
C12H18O4S
Molecular Weight:
258.3339
IUPAC Name:
diethyl 5-methyl-2,5-dihydrothiopyran-6,6-dicarboxylate
InChI:
InChI=1S/C12H18O4S/c1-4-15-10(13)12(11(14)16-5-2)9(3)7-6-8-17-12/h6-7,9H,4-5,8H2,1-3H3
InChI Key:
PXDUUYMKJSWXID-UHFFFAOYSA-N
SMILES:
CCOC(=O)C1(SCC=CC1C)C(=O)OCC
Properties
Complexity:
307
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
258.093g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
258.332g/mol
Monoisotopic Mass:
258.093g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
77.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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