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

• ChemBase ID: 116124
• Molecular Formular: C8H7NOS2
• Molecular Mass: 197.27728
• Monoisotopic Mass: 196.99690585
• SMILES: n1c(sc2c1c(OC)ccc2)S
• Canonical SMILES: COc1cccc2c1nc(s2)S
• InChI: InChI=1S/C8H7NOS2/c1-10-5-3-2-4-6-7(5)9-8(11)12-6/h2-4H,1H3,(H,9,11)
• InChIKey: JAZHYBLNLKNZHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-1,3-benzothiazole-2-thiol
• IUPAC Traditional name: 4-methoxy-1,3-benzothiazole-2-thiol
• Synonyms: 4-methoxy-1,3-benzothiazole-2-thiol

Database IDs

• MDL Number: MFCD21091910
• PubChem SID: 162100949
• PubChem CID: 14749841

CALCULATED PROPERTIES

• Acid pKa: 7.425483
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7283208
• LogD (pH = 7.4): 2.4598658
• Log P: 2.7332578
• Molar Refractivity: 51.075 cm^3
• Polarizability: 21.20736 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.764

Product Information

• Purity: 95+%