4-chloro-1,3-benzothiazole-2-thiol

• ChemBase ID: 291788
• Molecular Formular: C7H4ClNS2
• Molecular Mass: 201.69636
• Monoisotopic Mass: 200.94736881
• SMILES: Sc1nc2c(s1)cccc2Cl
• Canonical SMILES: Sc1sc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C7H4ClNS2/c8-4-2-1-3-5-6(4)9-7(10)11-5/h1-3H,(H,9,10)
• InChIKey: MYBFPRUVQGKNIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1,3-benzothiazole-2-thiol
• IUPAC Traditional name: 4-chloro-1,3-benzothiazole-2-thiol
• Synonyms: 4-CHLORO-2-MERCAPTOBENZOTHIAZOLE; 4-Chlorobenzo[d]thiazole-2-thiol

Database IDs

• CAS Number: 1849-65-6
• MDL Number: MFCD06408878
• PubChem SID: 180677319
• PubChem CID: 22017113

CALCULATED PROPERTIES

• Acid pKa: 6.8690057
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4774828
• LogD (pH = 7.4): 2.9039261
• Log P: 3.4949737
• Molar Refractivity: 49.4166 cm^3
• Polarizability: 20.583761 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%