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Home > Nitro Compounds > 96450-56-5
96450-56-5 | Thiocyanic acid, 5-acetyl-2-nitro-3-thienyl ester
CAS No: 96450-56-5 Catalog No: AG005TZ6 MDL No:
Product Description
Catalog Number:
AG005TZ6
Chemical Name:
Thiocyanic acid, 5-acetyl-2-nitro-3-thienyl ester
CAS Number:
96450-56-5
Molecular Formula:
C7H4N2O3S2
Molecular Weight:
228.2483
IUPAC Name:
(5-acetyl-2-nitrothiophen-3-yl) thiocyanate
InChI:
InChI=1S/C7H4N2O3S2/c1-4(10)5-2-6(13-3-8)7(14-5)9(11)12/h2H,1H3
InChI Key:
JFVNYEFUPQTVDD-UHFFFAOYSA-N
SMILES:
N#CSc1cc(sc1[N+](=O)[O-])C(=O)C
Properties
Complexity:
306
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
227.966g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
228.24g/mol
Monoisotopic Mass:
227.966g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
140A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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