5-({[(4-chlorophenyl)methyl]sulfanyl}methyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 60242
• Molecular Formular: C10H10ClN3S2
• Molecular Mass: 271.7895
• Monoisotopic Mass: 271.00046702
• SMILES: s1c(nnc1CSCc1ccc(Cl)cc1)N
• Canonical SMILES: Clc1ccc(cc1)CSCc1nnc(s1)N
• InChI: InChI=1S/C10H10ClN3S2/c11-8-3-1-7(2-4-8)5-15-6-9-13-14-10(12)16-9/h1-4H,5-6H2,(H2,12,14)
• InChIKey: VSAFAOOUMDSKCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[(4-chlorophenyl)methyl]sulfanyl}methyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-({[(4-chlorophenyl)methyl]sulfanyl}methyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-{[(4-Chlorobenzyl)thio]methyl}-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD01860280
• PubChem SID: 162025983
• PubChem CID: 744068

CALCULATED PROPERTIES

• Acid pKa: 14.14766
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5649922
• LogD (pH = 7.4): 2.564995
• Log P: 2.564995
• Molar Refractivity: 71.9504 cm^3
• Polarizability: 26.618849 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false