2-(ethanesulfonyl)-1,3-benzothiazol-6-amine

• ChemBase ID: 286675
• Molecular Formular: C9H10N2O2S2
• Molecular Mass: 242.3179
• Monoisotopic Mass: 242.01836957
• SMILES: c1(S(=O)(=O)CC)nc2c(s1)cc(N)cc2
• Canonical SMILES: CCS(=O)(=O)c1nc2c(s1)cc(cc2)N
• InChI: InChI=1S/C9H10N2O2S2/c1-2-15(12,13)9-11-7-4-3-6(10)5-8(7)14-9/h3-5H,2,10H2,1H3
• InChIKey: RLCODDFEMWRRJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14643824
• PubChem SID: 180672206
• PubChem CID: 91937

CALCULATED PROPERTIES

• Acid pKa: 19.625061
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3175122
• LogD (pH = 7.4): 1.3180941
• Log P: 1.3181015
• Molar Refractivity: 59.9716 cm^3
• Polarizability: 24.626724 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 1.882

Product Information

• Purity: 95%