2-(methylsulfanyl)-1,3-benzoxazole-5-sulfonamide

• ChemBase ID: 33357
• Molecular Formular: C8H8N2O3S2
• Molecular Mass: 244.29072
• Monoisotopic Mass: 243.99763413
• SMILES: S(=O)(=O)(c1cc2nc(oc2cc1)SC)N
• Canonical SMILES: CSc1oc2c(n1)cc(cc2)S(=O)(=O)N
• InChI: InChI=1S/C8H8N2O3S2/c1-14-8-10-6-4-5(15(9,11)12)2-3-7(6)13-8/h2-4H,1H3,(H2,9,11,12)
• InChIKey: ZUHWOYZDZXOVQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-1,3-benzoxazole-5-sulfonamide
• IUPAC Traditional name: 2-(methylsulfanyl)-1,3-benzoxazole-5-sulfonamide
• Synonyms: 2-(Methylthio)-1,3-benzoxazole-5-sulfonamide

Database IDs

• MDL Number: MFCD11696451
• PubChem SID: 160996664
• PubChem CID: 25219174

CALCULATED PROPERTIES

• Acid pKa: 9.871248
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2383469
• LogD (pH = 7.4): 1.2370658
• Log P: 1.2383633
• Molar Refractivity: 57.1132 cm^3
• Polarizability: 24.061699 Å^3
• Polar Surface Area: 86.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false