Mls003170995

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Basic information

CAS: 58881-57-5
Standard SMILES: O=C(CSCC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: BHHMLQUXGPIROU-UHFFFAOYSA-N
Molecular formula: C16H12N2O6S
Average molar mass: 360.3 g/mol
Monoisotopic mass: 360.04160728

Names & identifiers

Preferred name: Mls003170995
IUPAC: 1-(4-nitrophenyl)-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylethanone

Names & synonyms

58881-57-5MLS003170995DTXSID60319286RefChem:357339DTXCID602704092,2'-thiobis(1-(4-nitrophenyl)ethanone)1-(4-nitrophenyl)-2-{[2-(4-nitrophenyl)-2-oxoethyl]thio}ethan-1-oneF0300-0186NSC3435141-(4-nitrophenyl)-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylethanoneOprea1_074171Oprea1_320135

Show more names

CHEMBL1902030SMSSF-0005994AKOS002161852NSC-343514SMR001335290DS-008080ST500362862,2'-Sulfanediylbis[1-(4-nitrophenyl)ethan-1-one]

Database identifiers

CAS: 58881-57-5
PubChem CID: 335135
DTXSID: DTXSID60319286
ChEMBL: CHEMBL1902030
Nikkaji: J3.643.193H

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 151 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 6
Heavy atoms: 25
Formal charge: 0
Complexity: 468

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Compound notes

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