Phosphonothioic acid, methyl-, S-(2-(dimethylamino)ethyl) O-(2-methylpropyl) ester

HCID 3043820

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Basic information

CAS: 56217-65-3
Standard SMILES: CC(C)COP(C)(=O)SCCN(C)C
InChIKey: OVBJVFPBWXJERA-UHFFFAOYSA-N
Molecular formula: C9H22NO2PS
Average molar mass: 239.32 g/mol
Monoisotopic mass: 239.11088712

Names & identifiers

Preferred name: Phosphonothioic acid, methyl-, S-(2-(dimethylamino)ethyl) O-(2-methylpropyl) ester
IUPAC: N,N-dimethyl-2-[methyl(2-methylpropoxy)phosphoryl]sulfanylethanamine

Names & synonyms

BRN 1865854S-(2-(Dimethylamino)ethyl) O-(isobutyl) methylphosphonothioate56217-65-3O-i-Butyl-S-(2-dimethylaminoetyl)-metylfosfonothioatu [Czech]2-(2-(Dimethylamino)ethyl) O-(2-methylpropyl) methylphosphonothioatePhosphonothioic acid, methyl-, S-(2-(dimethylamino)ethyl) O-(2-methylpropyl) esterO-i-Butyl-S-(2-dimethylaminoetyl)-metylfosfonothioatuRefChem:370741DTXSID70971617OVBJVFPBWXJERA-UHFFFAOYSA-NS-[2-(Dimethylamino)ethyl] O-(2-methylpropyl) methylphosphonothioate

Database identifiers

CAS: 56217-65-3
PubChem CID: 3043820
DTXSID: DTXSID70971617
Nikkaji: J2.805.013E

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 54.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 7
Heavy atoms: 14
Formal charge: 0
Complexity: 197

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