5-tert-butyl-2-(4-methoxyphenyl)-3-methyl-4-sulfanylidene-1,3,2$l^{5}-thiazaphospholidin-2-one

• ChemBase ID: 85105
• Molecular Formular: C14H20NO2PS2
• Molecular Mass: 329.417861
• Monoisotopic Mass: 329.06730752
• SMILES: P1(=O)(c2ccc(cc2)OC)N(C(=S)C(S1)C(C)(C)C)C
• Canonical SMILES: COc1ccc(cc1)P1(=O)SC(C(=S)N1C)C(C)(C)C
• InChI: InChI=1S/C14H20NO2PS2/c1-14(2,3)12-13(19)15(4)18(16,20-12)11-8-6-10(17-5)7-9-11/h6-9,12H,1-5H3
• InChIKey: HMXWKZXUIKGSQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-2-(4-methoxyphenyl)-3-methyl-4-sulfanylidene-1,3,2$l^{5}-thiazaphospholidin-2-one
• IUPAC Traditional name: 5-tert-butyl-2-(4-methoxyphenyl)-3-methyl-4-sulfanylidene-1,3,2$l^{5}-thiazaphospholidin-2-one
• Synonyms: 5-(tert-butyl)-2-(4-methoxyphenyl)-3-methyl-4-thioxo-1,3,2lambda~5~-thiazaphospholan-2-one

Database IDs

• MDL Number: MFCD00276786
• PubChem SID: 162072221
• PubChem CID: 2795129

CALCULATED PROPERTIES

• Acid pKa: 19.395653
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7312
• LogD (pH = 7.4): 3.7312
• Log P: 3.7312
• Molar Refractivity: 89.9526 cm^3
• Polarizability: 35.938965 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true