ethyl 2-methyl-2-sulfanylpropanoate

• ChemBase ID: 168650
• Molecular Formular: C6H12O2S
• Molecular Mass: 148.22328
• Monoisotopic Mass: 148.05580062
• SMILES: C(C(=O)OCC)(S)(C)C
• Canonical SMILES: CCOC(=O)C(S)(C)C
• InChI: InChI=1S/C6H12O2S/c1-4-8-5(7)6(2,3)9/h9H,4H2,1-3H3
• InChIKey: BJYGHGCEEJDHDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-2-sulfanylpropanoate
• IUPAC Traditional name: ethyl 2-methyl-2-sulfanylpropanoate
• Synonyms: 2-Mercapto-2-methyl-propionic Acid Ethyl Ester; Ethyl 2-Mercapto-2-methylpropionate

Database IDs

• CAS Number: 33441-50-8
• PubChem SID: 162262782
• PubChem CID: 14181802

CALCULATED PROPERTIES

• Acid pKa: 9.124565
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5073562
• LogD (pH = 7.4): 1.4999281
• Log P: 1.5074519
• Molar Refractivity: 39.1978 cm^3
• Polarizability: 15.618527 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E925008

A 2-mercaptoalkanoate ester used as intermediate for agrochemicals, pharmaceuticals and perfumes.