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

• ChemBase ID: 11035
• Molecular Formular: C10H9NO2S2
• Molecular Mass: 239.31396
• Monoisotopic Mass: 239.00747053
• SMILES: c1(nc2c(s1)cccc2)SC(C(=O)O)C
• Canonical SMILES: OC(=O)C(Sc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C10H9NO2S2/c1-6(9(12)13)14-10-11-7-4-2-3-5-8(7)15-10/h2-6H,1H3,(H,12,13)
• InChIKey: ZRMKAMAPVMHSFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3383-66-2
• MDL Number: MFCD00627566
• PubChem SID: 160974342
• PubChem CID: 2902224

CALCULATED PROPERTIES

• Acid pKa: 4.150738
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7946895
• LogD (pH = 7.4): 0.094165675
• Log P: 3.1613526
• Molar Refractivity: 60.087 cm^3
• Polarizability: 24.740227 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.725

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%