methyl 2-(methylsulfanyl)propanoate

• ChemBase ID: 247777
• Molecular Formular: C5H10O2S
• Molecular Mass: 134.1967
• Monoisotopic Mass: 134.04015056
• SMILES: C(=O)(C(SC)C)OC
• Canonical SMILES: CSC(C(=O)OC)C
• InChI: InChI=1S/C5H10O2S/c1-4(8-3)5(6)7-2/h4H,1-3H3
• InChIKey: QMPSBIWJVUCDKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(methylsulfanyl)propanoate
• IUPAC Traditional name: methyl 2-(methylsulfanyl)propanoate
• Synonyms: methyl 2-(methylsulfanyl)propanoate; Methyl 2-(methylmercapto)propionate; 2-(Methylthio)propionic acid methyl ester; Methyl 2-(methylthio)propionate; 2-(甲基硫代)丙酸甲酯

Database IDs

• CAS Number: 61366-76-5
• MDL Number: MFCD02683079
• PubChem SID: 164303687
• PubChem CID: 548372

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1048872
• LogD (pH = 7.4): 1.1048872
• Log P: 1.1048872
• Molar Refractivity: 34.3869 cm^3
• Polarizability: 13.788081 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4620
• Hydrophobicity(logP): 1.047

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 99%