5-({[4-(propan-2-yl)phenyl]methyl}sulfanyl)-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 239944
• Molecular Formular: C12H14N2S3
• Molecular Mass: 282.44796
• Monoisotopic Mass: 282.03191146
• SMILES: s1c(nnc1S)SCc1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)CSc1nnc(s1)S)C
• InChI: InChI=1S/C12H14N2S3/c1-8(2)10-5-3-9(4-6-10)7-16-12-14-13-11(15)17-12/h3-6,8H,7H2,1-2H3,(H,13,15)
• InChIKey: DGQFYWWIBRLTGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[4-(propan-2-yl)phenyl]methyl}sulfanyl)-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-{[(4-isopropylphenyl)methyl]sulfanyl}-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-[(4-isopropylbenzyl)thio]-1,3,4-thiadiazole-2-thiol

Database IDs

• MDL Number: MFCD06358651
• PubChem SID: 164295854
• PubChem CID: 2517669

CALCULATED PROPERTIES

• Acid pKa: 6.8385015
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6851897
• LogD (pH = 7.4): 4.092675
• Log P: 4.7039204
• Molar Refractivity: 79.9571 cm^3
• Polarizability: 30.276476 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.155

Product Information

• Purity: 95%