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117121-00-3 | 1H-Imidazole-4,5-dicarboxylic acid, 2-(methylthio)-, 4,5-diethyl ester
CAS No: 117121-00-3 Catalog No: AG000DRC MDL No:
Product Description
Catalog Number:
AG000DRC
Chemical Name:
1H-Imidazole-4,5-dicarboxylic acid, 2-(methylthio)-, 4,5-diethyl ester
CAS Number:
117121-00-3
Molecular Formula:
C10H14N2O4S
Molecular Weight:
258.2942
IUPAC Name:
diethyl 2-methylsulfanyl-1H-imidazole-4,5-dicarboxylate
InChI:
InChI=1S/C10H14N2O4S/c1-4-15-8(13)6-7(9(14)16-5-2)12-10(11-6)17-3/h4-5H2,1-3H3,(H,11,12)
InChI Key:
QWXDIEQLSBFCPK-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1[nH]c(nc1C(=O)OCC)SC
Properties
Complexity:
288
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
258.067g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
258.292g/mol
Monoisotopic Mass:
258.067g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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