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

• ChemBase ID: 59154
• Molecular Formular: C8H7NOS2
• Molecular Mass: 197.27728
• Monoisotopic Mass: 196.99690585
• SMILES: s1c(nc2c1ccc(c2)OC)S
• Canonical SMILES: COc1ccc2c(c1)nc(s2)S
• InChI: InChI=1S/C8H7NOS2/c1-10-5-2-3-7-6(4-5)9-8(11)12-7/h2-4H,1H3,(H,9,11)
• InChIKey: JDPITNFDYXOKRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1,3-benzothiazole-2-thiol
• IUPAC Traditional name: 5-methoxy-1,3-benzothiazole-2-thiol
• Synonyms: 5-Methoxybenzo[d]thiazole-2-thiol; 5-Methoxy-1,3-benzothiazole-2-thiol; 5-Methoxybenzothiazole-2-thiol; 2-Mercapto-5-methoxybenzothiazole; 2-巯基-5-甲氧基苯并噻唑

Database IDs

• CAS Number: 55690-60-3
• EC Number: 259-755-1
• MDL Number: MFCD00185941
• Beilstein Number: 142225
• PubChem SID: 162063917
• PubChem CID: 2830679

CALCULATED PROPERTIES

• Acid pKa: 7.2891846
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.726454
• LogD (pH = 7.4): 2.3938081
• Log P: 2.7332578
• Molar Refractivity: 51.075 cm^3
• Polarizability: 21.204622 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193-198°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 97%