phenyl[(5-sulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]methanone

• ChemBase ID: 266215
• Molecular Formular: C9H6N2OS3
• Molecular Mass: 254.35174
• Monoisotopic Mass: 253.96422582
• SMILES: c1(sc(nn1)S)SC(=O)c1ccccc1
• Canonical SMILES: Sc1nnc(s1)SC(=O)c1ccccc1
• InChI: InChI=1S/C9H6N2OS3/c12-7(6-4-2-1-3-5-6)14-9-11-10-8(13)15-9/h1-5H,(H,10,13)
• InChIKey: KIFSWJVHFMQPOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl[(5-sulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]methanone
• IUPAC Traditional name: phenyl[(5-sulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]methanone
• Synonyms: phenyl[(5-sulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]methanone

Database IDs

• MDL Number: MFCD00178025
• PubChem SID: 164322125
• PubChem CID: 3034723

CALCULATED PROPERTIES

• Acid pKa: 6.494257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3057172
• LogD (pH = 7.4): 2.5038815
• Log P: 3.345989
• Molar Refractivity: 66.5918 cm^3
• Polarizability: 24.938313 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.474

Product Information

• Purity: 95%