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78649-93-1 | METHYL (3Z)-5-AMINO-3-(NITROMETHYLENE)-3H-1,2-DITHIOLE-4-CARBOXYLATE
CAS No: 78649-93-1 Catalog No: AG005K0T MDL No:
Product Description
Catalog Number:
AG005K0T
Chemical Name:
METHYL (3Z)-5-AMINO-3-(NITROMETHYLENE)-3H-1,2-DITHIOLE-4-CARBOXYLATE
CAS Number:
78649-93-1
Molecular Formula:
C6H6N2O4S2
Molecular Weight:
234.2528
IUPAC Name:
methyl (5Z)-3-amino-5-(nitromethylidene)dithiole-4-carboxylate
InChI:
InChI=1S/C6H6N2O4S2/c1-12-6(9)4-3(2-8(10)11)13-14-5(4)7/h2H,7H2,1H3/b3-2-
InChI Key:
IAWCIGLAQKOOTG-IHWYPQMZSA-N
SMILES:
COC(=O)C1=C(N)SS/C/1=C\[N+](=O)[O-]
Properties
Complexity:
344
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
233.977g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
234.244g/mol
Monoisotopic Mass:
233.977g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
149A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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