2-(1,3-benzoxazol-2-ylsulfanyl)butanoic acid

• ChemBase ID: 311237
• Molecular Formular: C11H11NO3S
• Molecular Mass: 237.27494
• Monoisotopic Mass: 237.04596422
• SMILES: c1(nc2c(o1)cccc2)SC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)Sc1nc2c(o1)cccc2
• InChI: InChI=1S/C11H11NO3S/c1-2-9(10(13)14)16-11-12-7-5-3-4-6-8(7)15-11/h3-6,9H,2H2,1H3,(H,13,14)
• InChIKey: TYFJBPZESNTBKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzoxazol-2-ylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-(1,3-benzoxazol-2-ylsulfanyl)butanoic acid
• Synonyms: 2-(1,3-benzoxazol-2-ylthio)butanoic acid

Database IDs

• CAS Number: 339551-18-7
• MDL Number: MFCD01627693

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6150154
• LogD (pH = 7.4): -0.11136903
• Log P: 2.8902686
• Molar Refractivity: 60.2054 cm^3
• Polarizability: 24.790098 Å^3
• Polar Surface Area: 63.33 Å^2