3-(1,3-benzothiazol-2-ylsulfanyl)propanoic acid

• ChemBase ID: 28130
• Molecular Formular: C10H9NO2S2
• Molecular Mass: 239.31396
• Monoisotopic Mass: 239.00747053
• SMILES: c1(nc2c(s1)cccc2)SCCC(=O)O
• Canonical SMILES: OC(=O)CCSc1nc2c(s1)cccc2
• InChI: InChI=1S/C10H9NO2S2/c12-9(13)5-6-14-10-11-7-3-1-2-4-8(7)15-10/h1-4H,5-6H2,(H,12,13)
• InChIKey: DXSBAOMLHPFLMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-ylsulfanyl)propanoic acid
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-ylsulfanyl)propanoic acid
• Synonyms: 3-(1,3-Benzothiazol-2-ylthio)propanoic acid

Database IDs

• MDL Number: MFCD00022878
• PubChem SID: 160991437
• PubChem CID: 224561

CALCULATED PROPERTIES

• Acid pKa: 4.3616576
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8691467
• LogD (pH = 7.4): 0.11918234
• Log P: 3.037157
• Molar Refractivity: 60.1941 cm^3
• Polarizability: 24.737337 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false