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Home > Imidazoles > 6736-42-1
6736-42-1 | 2-Propenoic acid, 3-(2,3-dihydro-2-thioxo-1H-imidazol-4-yl)-
CAS No: 6736-42-1 Catalog No: AG00627O MDL No:
Product Description
Catalog Number:
AG00627O
Chemical Name:
2-Propenoic acid, 3-(2,3-dihydro-2-thioxo-1H-imidazol-4-yl)-
CAS Number:
6736-42-1
Molecular Formula:
C6H6N2O2S
Molecular Weight:
170.1890
IUPAC Name:
3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)prop-2-enoic acid
InChI:
InChI=1S/C6H6N2O2S/c9-5(10)2-1-4-3-7-6(11)8-4/h1-3H,(H,9,10)(H2,7,8,11)
InChI Key:
ZBKFFCZXHBPGFK-UHFFFAOYSA-N
SMILES:
OC(=O)C=Cc1c[nH]c(=S)[nH]1
Properties
Complexity:
257
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
170.015g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
170.186g/mol
Monoisotopic Mass:
170.015g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
93.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
-0.3
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