Phosphoramidothioic acid, (1-methylethyl)-, O-ethyl O-(5-methyl-2-nitrophenyl) ester

HCID 26486

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Basic information

CAS: 14151-45-2
Standard SMILES: CCOP(=S)(NC(C)C)Oc1cc(C)ccc1[N+](=O)[O-]
InChIKey: YPFZBANLYJFPJS-UHFFFAOYSA-N
Molecular formula: C12H19N2O4PS
Average molar mass: 318.33 g/mol
Monoisotopic mass: 318.08031526

Names & identifiers

Preferred name: Phosphoramidothioic acid, (1-methylethyl)-, O-ethyl O-(5-methyl-2-nitrophenyl) ester
IUPAC: N-[ethoxy-(5-methyl-2-nitrophenoxy)phosphinothioyl]propan-2-amine

Names & synonyms

14151-45-2Phosphoramidothioic acid, (1-methylethyl)-, O-ethyl O-(5-methyl-2-nitrophenyl) esterS 2571DTXSID70931110O-Ethyl O-(5-methyl-2-nitrophenyl) N-(propan-2-yl)phosphoramidothioateO-Ethyl O-(5-methyl-2-nitrophenyl) N-propan-2-ylphosphoramidothioate

Database identifiers

CAS: 14151-45-2
PubChem CID: 26486
DTXSID: DTXSID70931110
Nikkaji: J1.564.624A

Properties

Computed structural properties

XLogP: 4.1
Topological polar surface area: 108 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 6
Heavy atoms: 20
Formal charge: 0
Complexity: 375

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