4-(1,3-dithiolan-2-yl)benzene-1-carbothioamide

• ChemBase ID: 84424
• Molecular Formular: C10H11NS3
• Molecular Mass: 241.39604
• Monoisotopic Mass: 241.00536236
• SMILES: S1C(c2ccc(cc2)C(=S)N)SCC1
• Canonical SMILES: NC(=S)c1ccc(cc1)C1SCCS1
• InChI: InChI=1S/C10H11NS3/c11-9(12)7-1-3-8(4-2-7)10-13-5-6-14-10/h1-4,10H,5-6H2,(H2,11,12)
• InChIKey: DUMZFFFGXHYMOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dithiolan-2-yl)benzene-1-carbothioamide
• IUPAC Traditional name: 4-(1,3-dithiolan-2-yl)benzenecarbothioamide
• Synonyms: 4-(1,3-dithiolan-2-yl)benzene-1-carbothioamide

Database IDs

• CAS Number: 175204-52-1
• MDL Number: MFCD00125252
• PubChem SID: 162071540
• PubChem CID: 2782079

CALCULATED PROPERTIES

• Acid pKa: 12.568389
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.7800045
• LogD (pH = 7.4): 2.7800071
• Log P: 2.7800045
• Molar Refractivity: 71.0107 cm^3
• Polarizability: 27.47457 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true