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

• ChemBase ID: 83206
• Molecular Formular: C12H15ClNO2PS2
• Molecular Mass: 335.809761
• Monoisotopic Mass: 334.99703504
• SMILES: s1c(c(c2ccccc12)CSP(=O)(NCC)OC)Cl
• Canonical SMILES: CCNP(=O)(SCc1c(Cl)sc2c1cccc2)OC
• InChI: InChI=1S/C12H15ClNO2PS2/c1-3-14-17(15,16-2)18-8-10-9-6-4-5-7-11(9)19-12(10)13/h4-7H,3,8H2,1-2H3,(H,14,15)
• InChIKey: YQKIVTWPBIQXRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[(2-chloro-1-benzothiophen-3-yl)methyl]sulfanyl}(methoxy)phosphoryl)(ethyl)amine
• IUPAC Traditional name: {[(2-chloro-1-benzothiophen-3-yl)methyl]sulfanyl(methoxy)phosphoryl}(ethyl)amine
• Synonyms: [(2-Chlorobenzo[b]thiophen-3-ylmethyl)thio]ethylamido methylphosphate

Database IDs

• MDL Number: MFCD01566594
• PubChem SID: 162070325
• PubChem CID: 602485

CALCULATED PROPERTIES

• Acid pKa: 14.00333
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6069083
• LogD (pH = 7.4): 3.6069083
• Log P: 3.6069083
• Molar Refractivity: 83.2135 cm^3
• Polarizability: 34.026726 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true