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

• ChemBase ID: 57671
• Molecular Formular: C9H8ClN3S2
• Molecular Mass: 257.76292
• Monoisotopic Mass: 256.98481695
• SMILES: s1c(nnc1N)SCc1c(Cl)cccc1
• Canonical SMILES: Nc1nnc(s1)SCc1ccccc1Cl
• InChI: InChI=1S/C9H8ClN3S2/c10-7-4-2-1-3-6(7)5-14-9-13-12-8(11)15-9/h1-4H,5H2,(H2,11,12)
• InChIKey: YUZFGWJPVMGTOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 299442-99-2
• MDL Number: MFCD00448315
• PubChem SID: 162062434
• PubChem CID: 673926

CALCULATED PROPERTIES

• Acid pKa: 14.472681
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1408212
• LogD (pH = 7.4): 3.140823
• Log P: 3.140823
• Molar Refractivity: 67.2617 cm^3
• Polarizability: 24.80604 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false