methyl 3-(methylsulfanyl)butanoate

• ChemBase ID: 275407
• Molecular Formular: C6H12O2S
• Molecular Mass: 148.22328
• Monoisotopic Mass: 148.05580062
• SMILES: C(=O)(CC(SC)C)OC
• Canonical SMILES: CSC(CC(=O)OC)C
• InChI: InChI=1S/C6H12O2S/c1-5(9-3)4-6(7)8-2/h5H,4H2,1-3H3
• InChIKey: HJJHJUWCICDDEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl 3-(methylsulfanyl)butanoate
• Synonyms: methyl 3-(methylsulfanyl)butanoate

Database IDs

• MDL Number: MFCD12779517
• PubChem SID: 164331317
• PubChem CID: 547907

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2934887
• LogD (pH = 7.4): 1.2934887
• Log P: 1.2934887
• Molar Refractivity: 38.962 cm^3
• Polarizability: 15.61878 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.221

Product Information

• Purity: 95%