2-{[2-(tert-butoxy)-2-oxoethyl]sulfanyl}acetic acid

• ChemBase ID: 278575
• Molecular Formular: C8H14O4S
• Molecular Mass: 206.25936
• Monoisotopic Mass: 206.06127993
• SMILES: C(=O)(OC(C)(C)C)CSCC(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)CSCC(=O)O
• InChI: InChI=1S/C8H14O4S/c1-8(2,3)12-7(11)5-13-4-6(9)10/h4-5H2,1-3H3,(H,9,10)
• InChIKey: JFRXJAPGLVVIBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(tert-butoxy)-2-oxoethyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[2-(tert-butoxy)-2-oxoethyl]sulfanyl}acetic acid
• Synonyms: 2-{[2-(tert-butoxy)-2-oxoethyl]sulfanyl}acetic acid

Database IDs

• MDL Number: MFCD11647326
• PubChem SID: 164334485
• PubChem CID: 43241551

CALCULATED PROPERTIES

• Acid pKa: 4.2042003
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.55797887
• LogD (pH = 7.4): -2.273862
• Log P: 0.75673205
• Molar Refractivity: 49.9308 cm^3
• Polarizability: 19.900713 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.119

Product Information

• Purity: 95%