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113858-90-5 | 3-Pyridinecarboxylic acid, 5-cyano-1,6-dihydro-2-methyl-6-thioxo-, ethyl ester
CAS No: 113858-90-5 Catalog No: AG0009YI MDL No:MFCD00173692
Product Description
Catalog Number:
AG0009YI
Chemical Name:
3-Pyridinecarboxylic acid, 5-cyano-1,6-dihydro-2-methyl-6-thioxo-, ethyl ester
CAS Number:
113858-90-5
Molecular Formula:
C10H10N2O2S
Molecular Weight:
222.2636
MDL Number:
MFCD00173692
IUPAC Name:
ethyl 5-cyano-2-methyl-6-sulfanylidene-1H-pyridine-3-carboxylate
InChI:
InChI=1S/C10H10N2O2S/c1-3-14-10(13)8-4-7(5-11)9(15)12-6(8)2/h4H,3H2,1-2H3,(H,12,15)
InChI Key:
YMUNSRSFLNLDAF-UHFFFAOYSA-N
SMILES:
Cc1c(cc(c(=S)[nH]1)C#N)C(=O)OCC
Properties
Complexity:
426
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.046g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
222.262g/mol
Monoisotopic Mass:
222.046g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
94.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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