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

• ChemBase ID: 240007
• Molecular Formular: C12H13NO2S2
• Molecular Mass: 267.36712
• Monoisotopic Mass: 267.03877066
• SMILES: c1(nc2c(s1)cccc2)SC(C(=O)O)C(C)C
• Canonical SMILES: CC(C(C(=O)O)Sc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C12H13NO2S2/c1-7(2)10(11(14)15)17-12-13-8-5-3-4-6-9(8)16-12/h3-7,10H,1-2H3,(H,14,15)
• InChIKey: YXGCWCGSHYOKJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09959892
• PubChem SID: 164295917
• PubChem CID: 17605776

CALCULATED PROPERTIES

• Acid pKa: 4.3403597
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.861277
• LogD (pH = 7.4): 1.115075
• Log P: 4.0488477
• Molar Refractivity: 69.0826 cm^3
• Polarizability: 28.41822 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.653

Product Information

• Purity: 95%