4-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}benzonitrile

• ChemBase ID: 233373
• Molecular Formular: C10H8N4S2
• Molecular Mass: 248.32732
• Monoisotopic Mass: 248.01903828
• SMILES: s1c(nnc1N)SCc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CSc1nnc(s1)N
• InChI: InChI=1S/C10H8N4S2/c11-5-7-1-3-8(4-2-7)6-15-10-14-13-9(12)16-10/h1-4H,6H2,(H2,12,13)
• InChIKey: CVKQYFVIIWAGRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}benzonitrile
• IUPAC Traditional name: 4-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}benzonitrile
• Synonyms: 4-{[(5-amino-1,3,4-thiadiazol-2-yl)thio]methyl}benzonitrile

Database IDs

• MDL Number: MFCD01872905
• PubChem SID: 164289283
• PubChem CID: 702352

CALCULATED PROPERTIES

• Acid pKa: 14.472951
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3928728
• LogD (pH = 7.4): 2.3928745
• Log P: 2.3928745
• Molar Refractivity: 68.1785 cm^3
• Polarizability: 24.740793 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.228

Product Information

• Purity: 95%