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88716-77-2 | 2-Propenoic acid, 2-cyano-3-(2-pyrimidinylthio)-, methyl ester
CAS No: 88716-77-2 Catalog No: AG0045D2 MDL No:
Product Description
Catalog Number:
AG0045D2
Chemical Name:
2-Propenoic acid, 2-cyano-3-(2-pyrimidinylthio)-, methyl ester
CAS Number:
88716-77-2
Molecular Formula:
C9H7N3O2S
Molecular Weight:
221.2358
IUPAC Name:
methyl 2-cyano-3-pyrimidin-2-ylsulfanylprop-2-enoate
InChI:
InChI=1S/C9H7N3O2S/c1-14-8(13)7(5-10)6-15-9-11-3-2-4-12-9/h2-4,6H,1H3
InChI Key:
XMPCFYYPZCHVHN-UHFFFAOYSA-N
SMILES:
COC(=O)C(=CSc1ncccn1)C#N
Properties
Complexity:
302
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
221.026g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
221.234g/mol
Monoisotopic Mass:
221.026g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1
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