methyl 2-(methylsulfanyl)ethyl methoxy(sulfanylidene)phosphonite

• ChemBase ID: 126896
• Molecular Formular: C5H13O3PS2
• Molecular Mass: 216.258681
• Monoisotopic Mass: 216.00437291
• SMILES: S=P(OC)(OCCSC)OC
• Canonical SMILES: CSCCOP(=S)(OC)OC
• InChI: InChI=1S/C5H13O3PS2/c1-6-9(10,7-2)8-4-5-11-3/h4-5H2,1-3H3
• InChIKey: IATBEFPCSHFQJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(methylsulfanyl)ethyl methoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: methyl 2-(methylsulfanyl)ethyl methoxy(sulfanylidene)phosphonite
• Synonyms: Demephion

Database IDs

• CAS Number: 682-80-4
• PubChem SID: 162221222
• PubChem CID: 115123
• Chemspider ID: 103017
• Wikipedia Title: Demephion

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.796017
• LogD (pH = 7.4): 1.796017
• Log P: 1.796017
• Molar Refractivity: 53.2156 cm^3
• Polarizability: 21.796051 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true