6-methanesulfonyl-1,3-benzothiazol-2-amine

• ChemBase ID: 68623
• Molecular Formular: C8H8N2O2S2
• Molecular Mass: 228.29132
• Monoisotopic Mass: 228.00271951
• SMILES: s1c(nc2c1cc(cc2)S(=O)(=O)C)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C8H8N2O2S2/c1-14(11,12)5-2-3-6-7(4-5)13-8(9)10-6/h2-4H,1H3,(H2,9,10)
• InChIKey: ZYHNHJAMVNINSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methanesulfonyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-methanesulfonyl-1,3-benzothiazol-2-amine
• Synonyms: 6-(Methylsulfonyl)-1,3-benzothiazol-2-amine

Database IDs

• CAS Number: 17557-67-4
• MDL Number: MFCD00179133
• PubChem SID: 162034353
• PubChem CID: 87152

CALCULATED PROPERTIES

• Acid pKa: 16.17984
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8001455
• LogD (pH = 7.4): 0.8089903
• Log P: 0.8091044
• Molar Refractivity: 55.306 cm^3
• Polarizability: 22.762875 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%