2-(tert-butylsulfanyl)acetic acid

• ChemBase ID: 249297
• Molecular Formular: C6H12O2S
• Molecular Mass: 148.22328
• Monoisotopic Mass: 148.05580062
• SMILES: C(=O)(CSC(C)(C)C)O
• Canonical SMILES: OC(=O)CSC(C)(C)C
• InChI: InChI=1S/C6H12O2S/c1-6(2,3)9-4-5(7)8/h4H2,1-3H3,(H,7,8)
• InChIKey: JXOAXKCHGMRTGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butylsulfanyl)acetic acid
• IUPAC Traditional name: (tert-butylsulfanyl)acetic acid
• Synonyms: (tert-butylthio)acetic acid

Database IDs

• CAS Number: 24310-22-3
• MDL Number: MFCD06655686
• PubChem SID: 164305207
• PubChem CID: 90460

CALCULATED PROPERTIES

• Acid pKa: 4.6961913
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2664892
• LogD (pH = 7.4): -1.511342
• Log P: 1.1328547
• Molar Refractivity: 39.0771 cm^3
• Polarizability: 15.377304 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.443

Product Information

• Purity: 95%