diethyl sulfanylidene({[4-(1,2,3-thiadiazol-4-yl)phenyl]methyl}sulfanyl)phosphonite

• ChemBase ID: 85925
• Molecular Formular: C13H17N2O2PS3
• Molecular Mass: 360.455041
• Monoisotopic Mass: 360.01897742
• SMILES: P(=S)(SCc1ccc(cc1)c1csnn1)(OCC)OCC
• Canonical SMILES: CCOP(=S)(OCC)SCc1ccc(cc1)c1nnsc1
• InChI: InChI=1S/C13H17N2O2PS3/c1-3-16-18(19,17-4-2)21-9-11-5-7-12(8-6-11)13-10-20-15-14-13/h5-8,10H,3-4,9H2,1-2H3
• InChIKey: GZMFCMYIIBXMSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl sulfanylidene({[4-(1,2,3-thiadiazol-4-yl)phenyl]methyl}sulfanyl)phosphonite
• IUPAC Traditional name: diethyl sulfanylidene({[4-(1,2,3-thiadiazol-4-yl)phenyl]methyl}sulfanyl)phosphonite
• Synonyms: O,O-diethyl S-[4-(1,2,3-thiadiazol-4-yl)benzyl] phosphodithioate

Database IDs

• MDL Number: MFCD01934406
• PubChem SID: 162073041
• PubChem CID: 2796809

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.558494
• LogD (pH = 7.4): 4.5584946
• Log P: 4.5584946
• Molar Refractivity: 95.7606 cm^3
• Polarizability: 38.579037 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true