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

• ChemBase ID: 239011
• Molecular Formular: C10H10N2OS3
• Molecular Mass: 270.3942
• Monoisotopic Mass: 269.99552595
• SMILES: s1c(nnc1S)SCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CSc1nnc(s1)S
• InChI: InChI=1S/C10H10N2OS3/c1-13-8-4-2-7(3-5-8)6-15-10-12-11-9(14)16-10/h2-5H,6H2,1H3,(H,11,14)
• InChIKey: QIQLERNTZVEHDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(4-methoxyphenyl)methyl]sulfanyl}-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-{[(4-methoxyphenyl)methyl]sulfanyl}-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-[(4-methoxybenzyl)thio]-1,3,4-thiadiazole-2-thiol

Database IDs

• MDL Number: MFCD06364944
• PubChem SID: 164294921
• PubChem CID: 2565893

CALCULATED PROPERTIES

• Acid pKa: 6.676472
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2743177
• LogD (pH = 7.4): 2.5810885
• Log P: 3.3012402
• Molar Refractivity: 72.2295 cm^3
• Polarizability: 27.36858 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.647

Product Information

• Purity: 95%