methyl 2-sulfanylpropanoate

• ChemBase ID: 254085
• Molecular Formular: C4H8O2S
• Molecular Mass: 120.17012
• Monoisotopic Mass: 120.0245005
• SMILES: C(=O)(C(S)C)OC
• Canonical SMILES: COC(=O)C(S)C
• InChI: InChI=1S/C4H8O2S/c1-3(7)4(5)6-2/h3,7H,1-2H3
• InChIKey: SNWKNPMDQONHKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-sulfanylpropanoate
• IUPAC Traditional name: methyl 2-sulfanylpropanoate
• Synonyms: methyl 2-sulfanylpropanoate

Database IDs

• MDL Number: MFCD16041849
• PubChem SID: 164309995
• PubChem CID: 103858

CALCULATED PROPERTIES

• Log P: 0.717878
• Molar Refractivity: 29.7359 cm^3
• Polarizability: 11.953381 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.22564
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7178022
• LogD (pH = 7.4): 0.7119041

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.734

Product Information

• Purity: 95%