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13700-78-2 | 4H-Thiopyran-3,5-dicarboxylic acid, 2,6-bis(methylthio)-4-oxo-, 3,5-diethyl ester
CAS No: 13700-78-2 Catalog No: AG0012OW MDL No:
Product Description
Catalog Number:
AG0012OW
Chemical Name:
4H-Thiopyran-3,5-dicarboxylic acid, 2,6-bis(methylthio)-4-oxo-, 3,5-diethyl ester
CAS Number:
13700-78-2
Molecular Formula:
C13H16O5S3
Molecular Weight:
348.4581
IUPAC Name:
diethyl 2,6-bis(methylsulfanyl)-4-oxothiopyran-3,5-dicarboxylate
InChI:
InChI=1S/C13H16O5S3/c1-5-17-10(15)7-9(14)8(11(16)18-6-2)13(20-4)21-12(7)19-3/h5-6H2,1-4H3
InChI Key:
GLHPGDBPBXGJTA-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1c(SC)sc(c(c1=O)C(=O)OCC)SC
Properties
Complexity:
478
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
348.016g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
348.446g/mol
Monoisotopic Mass:
348.016g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
146A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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