Thiocyanic acid, 5-acetyl-2-nitro-3-thienyl ester

HCID 827445

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Basic information

CAS: 96450-56-5
Standard SMILES: CC(=O)c1cc(SC#N)c([N+](=O)[O-])s1
InChIKey: JFVNYEFUPQTVDD-UHFFFAOYSA-N
Molecular formula: C7H4N2O3S2
Average molar mass: 228.3 g/mol
Monoisotopic mass: 227.96633434

Names & identifiers

Preferred name: Thiocyanic acid, 5-acetyl-2-nitro-3-thienyl ester
IUPAC: (5-acetyl-2-nitrothiophen-3-yl) thiocyanate

Names & synonyms

Thiocyanic acid, 5-acetyl-2-nitro-3-thienyl ester96450-56-5DTXSID10356626AKOS0005307325-Acetyl-2-nitrothiophen-3-yl thiocyanateST50244252[(5-ACETYL-2-NITROTHIOPHEN-3-YL)SULFANYL]FORMONITRILE

Database identifiers

CAS: 96450-56-5
PubChem CID: 827445
DTXSID: DTXSID10356626

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 140 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 306

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