4-(4-chlorophenyl)-1,3-thiazole-2-thiol

• ChemBase ID: 57721
• Molecular Formular: C9H6ClNS2
• Molecular Mass: 227.73364
• Monoisotopic Mass: 226.96301888
• SMILES: n1c(scc1c1ccc(cc1)Cl)S
• Canonical SMILES: Clc1ccc(cc1)c1csc(n1)S
• InChI: InChI=1S/C9H6ClNS2/c10-7-3-1-6(2-4-7)8-5-13-9(12)11-8/h1-5H,(H,11,12)
• InChIKey: LXFBSCKJEIVRGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-1,3-thiazole-2-thiol
• IUPAC Traditional name: 4-(4-chlorophenyl)-1,3-thiazole-2-thiol
• Synonyms: 4-(4-Chlorophenyl)-1,3-thiazole-2-thiol

Database IDs

• CAS Number: 2104-00-9
• MDL Number: MFCD01995690
• PubChem SID: 162062484
• PubChem CID: 3720080

CALCULATED PROPERTIES

• Acid pKa: 7.0826735
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.0358257
• LogD (pH = 7.4): 3.5911088
• Log P: 4.046616
• Molar Refractivity: 58.3185 cm^3
• Polarizability: 23.980669 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false