dimethyl ({[(2,5-dichlorophenyl)sulfanyl]methyl}sulfanyl)(sulfanylidene)phosphonite

• ChemBase ID: 128341
• Molecular Formular: C9H11Cl2O2PS3
• Molecular Mass: 349.257201
• Monoisotopic Mass: 347.90358458
• SMILES: Clc1ccc(Cl)cc1SCSP(=S)(OC)OC
• Canonical SMILES: COP(=S)(SCSc1cc(Cl)ccc1Cl)OC
• InChI: InChI=1S/C9H11Cl2O2PS3/c1-12-14(15,13-2)17-6-16-9-5-7(10)3-4-8(9)11/h3-5H,6H2,1-2H3
• InChIKey: IHCHKPCNDMQWGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl ({[(2,5-dichlorophenyl)sulfanyl]methyl}sulfanyl)(sulfanylidene)phosphonite
• IUPAC Traditional name: methyl phencapton
• Synonyms: Methyl phenkapton

Database IDs

• PubChem SID: 162222649
• PubChem CID: 62519
• Chemspider ID: 56293
• Wikipedia Title: Methyl_phenkapton

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.7819767
• LogD (pH = 7.4): 4.7819767
• Log P: 4.7819767
• Molar Refractivity: 84.19 cm^3
• Polarizability: 33.8696 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true