({[(2,5-dichloro-1-benzothiophen-3-yl)methyl]sulfanyl}(methoxy)phosphoryl)(ethyl)amine

• ChemBase ID: 83207
• Molecular Formular: C12H14Cl2NO2PS2
• Molecular Mass: 370.254821
• Monoisotopic Mass: 368.95806268
• SMILES: s1c(c(c2cc(ccc12)Cl)CSP(=O)(NCC)OC)Cl
• Canonical SMILES: COP(=O)(SCc1c(Cl)sc2c1cc(Cl)cc2)NCC
• InChI: InChI=1S/C12H14Cl2NO2PS2/c1-3-15-18(16,17-2)19-7-10-9-6-8(13)4-5-11(9)20-12(10)14/h4-6H,3,7H2,1-2H3,(H,15,16)
• InChIKey: MOLGPVLMEDQUSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[(2,5-dichloro-1-benzothiophen-3-yl)methyl]sulfanyl}(methoxy)phosphoryl)(ethyl)amine
• IUPAC Traditional name: {[(2,5-dichloro-1-benzothiophen-3-yl)methyl]sulfanyl(methoxy)phosphoryl}(ethyl)amine
• Synonyms: [(2,5-Dichlorobenzo[b]thiophen-3-ylmethyl)thio]ethylamidomethylphosphate

Database IDs

• MDL Number: MFCD01566595
• PubChem SID: 162070326
• PubChem CID: 612077

CALCULATED PROPERTIES

• Acid pKa: 13.280781
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.210953
• LogD (pH = 7.4): 4.2109523
• Log P: 4.210953
• Molar Refractivity: 88.0183 cm^3
• Polarizability: 35.937614 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true