methyl 2-methyl-2-sulfanylpropanoate

• ChemBase ID: 173969
• Molecular Formular: C5H10O2S
• Molecular Mass: 134.1967
• Monoisotopic Mass: 134.04015056
• SMILES: SC(C(=O)OC)(C)C
• Canonical SMILES: COC(=O)C(S)(C)C
• InChI: InChI=1S/C5H10O2S/c1-5(2,8)4(6)7-3/h8H,1-3H3
• InChIKey: VLBKKPXFGMZCOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 87123-08-8
• MDL Number: MFCD09840974
• PubChem SID: 164229879
• PubChem CID: 14181801

CALCULATED PROPERTIES

• Acid pKa: 9.124664
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1505482
• LogD (pH = 7.4): 1.1431218
• Log P: 1.150644
• Molar Refractivity: 34.4492 cm^3
• Polarizability: 13.784763 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Benzene; Chloroform; Ether; Ethyl Acetate
• Apperance: Light Yellow Liquid
• Hydrophobicity(logP): 0.823

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 95%