3-(methylsulfanyl)prop-2-enoic acid

• ChemBase ID: 235815
• Molecular Formular: C4H6O2S
• Molecular Mass: 118.15424
• Monoisotopic Mass: 118.00885043
• SMILES: C(=C\SC)/C(=O)O
• Canonical SMILES: CS/C=C/C(=O)O
• InChI: InChI=1S/C4H6O2S/c1-7-3-2-4(5)6/h2-3H,1H3,(H,5,6)
• InChIKey: RCZLOQQOUWHMIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(methylsulfanyl)prop-2-enoic acid
• Synonyms: 3-(methylsulfanyl)prop-2-enoic acid

Database IDs

• MDL Number: MFCD19236899
• PubChem SID: 164291725
• PubChem CID: 6441475

CALCULATED PROPERTIES

• Acid pKa: 4.583708
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.19858712
• LogD (pH = 7.4): -1.9737556
• Log P: 0.7663534
• Molar Refractivity: 30.1405 cm^3
• Polarizability: 11.473935 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 0.36

Product Information

• Purity: 95%