2-(propan-2-ylsulfanyl)acetic acid

• ChemBase ID: 34112
• Molecular Formular: C5H10O2S
• Molecular Mass: 134.1967
• Monoisotopic Mass: 134.04015056
• SMILES: CC(SCC(=O)O)C
• Canonical SMILES: CC(SCC(=O)O)C
• InChI: InChI=1S/C5H10O2S/c1-4(2)8-3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
• InChIKey: FTHCMTYOZSIHJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-ylsulfanyl)acetic acid
• IUPAC Traditional name: (isopropylsulfanyl)acetic acid
• Synonyms: (Isopropylthio)acetic acid

Database IDs

• CAS Number: 22818-59-3
• MDL Number: MFCD07801373
• PubChem SID: 160997419
• PubChem CID: 537958

CALCULATED PROPERTIES

• Acid pKa: 4.613279
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.017320171
• LogD (pH = 7.4): -1.7591896
• Log P: 0.95605594
• Molar Refractivity: 34.3897 cm^3
• Polarizability: 13.545053 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.044

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%