2-[(1,1-dioxo-1λ6,2-benzothiazol-3-yl)amino]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 234351
• Molecular Formular: C12H14N2O4S2
• Molecular Mass: 314.38056
• Monoisotopic Mass: 314.03949894
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)NC(C(=O)O)CCSC
• Canonical SMILES: CSCCC(C(=O)O)NC1=NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C12H14N2O4S2/c1-19-7-6-9(12(15)16)13-11-8-4-2-3-5-10(8)20(17,18)14-11/h2-5,9H,6-7H2,1H3,(H,13,14)(H,15,16)
• InChIKey: AERAMFZBFSAFDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,1-dioxo-1λ^6,2-benzothiazol-3-yl)amino]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-[(1,1-dioxo-1λ^6,2-benzothiazol-3-yl)amino]-4-(methylsulfanyl)butanoic acid
• Synonyms: 2-[(1,1-dioxido-1,2-benzisothiazol-3-yl)amino]-4-(methylthio)butanoic acid

Database IDs

• MDL Number: MFCD05270843
• PubChem SID: 164290261
• PubChem CID: 4994564

CALCULATED PROPERTIES

• Acid pKa: 3.2504528
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2359531
• LogD (pH = 7.4): -2.403256
• Log P: 0.7517966
• Molar Refractivity: 76.8153 cm^3
• Polarizability: 30.298508 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.155

Product Information

• Purity: 95%