3-phenyl-5-sulfanyl-2,3-dihydro-1,3,4-thiadiazole-2-thione

• ChemBase ID: 238155
• Molecular Formular: C8H6N2S3
• Molecular Mass: 226.34164
• Monoisotopic Mass: 225.9693112
• SMILES: c1(=S)n(nc(s1)S)c1ccccc1
• Canonical SMILES: Sc1sc(=S)n(n1)c1ccccc1
• InChI: InChI=1S/C8H6N2S3/c11-7-9-10(8(12)13-7)6-4-2-1-3-5-6/h1-5H,(H,9,11)
• InChIKey: JRFUIXXCQSIOEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-5-sulfanyl-2,3-dihydro-1,3,4-thiadiazole-2-thione
• IUPAC Traditional name: 3-phenyl-5-sulfanyl-1,3,4-thiadiazole-2-thione
• Synonyms: 5-mercapto-3-phenyl-1,3,4-thiadiazole-2(3H)-thione

Database IDs

• CAS Number: 17654-88-5
• MDL Number: MFCD00051470
• PubChem SID: 164294065
• PubChem CID: 1810543

CALCULATED PROPERTIES

• Acid pKa: 6.0016637
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8999481
• LogD (pH = 7.4): 3.041003
• Log P: 4.0091467
• Molar Refractivity: 63.5926 cm^3
• Polarizability: 24.788418 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.095

Product Information

• Purity: 95%