2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetic acid

• ChemBase ID: 248725
• Molecular Formular: C11H12O2S
• Molecular Mass: 208.27678
• Monoisotopic Mass: 208.05580062
• SMILES: c12c(ccc(c1)SCC(=O)O)CCC2
• Canonical SMILES: OC(=O)CSc1ccc2c(c1)CCC2
• InChI: InChI=1S/C11H12O2S/c12-11(13)7-14-10-5-4-8-2-1-3-9(8)6-10/h4-6H,1-3,7H2,(H,12,13)
• InChIKey: RUVTVWNOODRTNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetic acid
• IUPAC Traditional name: (2,3-dihydro-1H-inden-5-ylsulfanyl)acetic acid
• Synonyms: (2,3-dihydro-1H-inden-5-ylthio)acetic acid

Database IDs

• MDL Number: MFCD06655566
• PubChem SID: 164304635
• PubChem CID: 4962132

CALCULATED PROPERTIES

• Acid pKa: 4.2698717
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5230025
• LogD (pH = 7.4): -0.20892356
• Log P: 2.7757978
• Molar Refractivity: 57.9303 cm^3
• Polarizability: 22.205719 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 2.897

Product Information

• Purity: 95%