O-propan-2-yl [2-(4-nitrophenyl)-2-oxoethyl]sulfanylmethanethioate

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Basic information

CAS: 42574-12-9
Standard SMILES: CC(C)OC(=S)SCC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: UJANSKYAIWAUJB-UHFFFAOYSA-N
Molecular formula: C12H13NO4S2
Average molar mass: 299.4 g/mol
Monoisotopic mass: 299.02860024

Names & identifiers

Preferred name: O-propan-2-yl [2-(4-nitrophenyl)-2-oxoethyl]sulfanylmethanethioate
IUPAC: O-propan-2-yl [2-(4-nitrophenyl)-2-oxoethyl]sulfanylmethanethioate

Names & synonyms

42574-12-9NSC208898O-propan-2-yl [2-(4-nitrophenyl)-2-oxoethyl]sulfanylmethanethioateDTXSID80308773NSC-208898S-[2-(4-Nitrophenyl)-2-oxoethyl] O-(propan-2-yl) carbonodithioate

Database identifiers

CAS: 42574-12-9
PubChem CID: 308209
DTXSID: DTXSID80308773

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 130 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 6
Heavy atoms: 19
Formal charge: 0
Complexity: 346

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Compound notes

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