4-(4-(Hydroxy(oxido)amino)phenyl)-1,3-dithiol-2-one

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Basic information

CAS: 49675-85-6
Standard SMILES: O=c1scc(-c2ccc([N+](=O)[O-])cc2)s1
InChIKey: KGMIAMWJADHAOQ-UHFFFAOYSA-N
Molecular formula: C9H5NO3S2
Average molar mass: 239.3 g/mol
Monoisotopic mass: 238.97108537

Names & identifiers

Preferred name: 4-(4-(Hydroxy(oxido)amino)phenyl)-1,3-dithiol-2-one
IUPAC: 4-(4-nitrophenyl)-1,3-dithiol-2-one

Names & synonyms

4-(4-nitrophenyl)-1,3-dithiol-2-one49675-85-64-(4-(Hydroxy(oxido)amino)phenyl)-1,3-dithiol-2-oneYH8TB4JKB9UNII-YH8TB4JKB9NSC208891NSC 208891NSC-208891DTXSID00197964DS-0050704-(4-Nitrophenyl)-2H-1,3-dithiol-2-one1,3-DITHIOL-2-ONE, 4-(4-NITROPHENYL)-

Database identifiers

CAS: 49675-85-6
PubChem CID: 308202
DTXSID: DTXSID00197964
UNII: YH8TB4JKB9

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 113 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 316

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Compound notes

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