2-(prop-2-en-1-ylsulfanyl)acetic acid

• ChemBase ID: 25255
• Molecular Formular: C5H8O2S
• Molecular Mass: 132.18082
• Monoisotopic Mass: 132.0245005
• SMILES: C(=O)(O)CSCC=C
• Canonical SMILES: C=CCSCC(=O)O
• InChI: InChI=1S/C5H8O2S/c1-2-3-8-4-5(6)7/h2H,1,3-4H2,(H,6,7)
• InChIKey: BLSMRHBHPHGMSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(prop-2-en-1-ylsulfanyl)acetic acid
• IUPAC Traditional name: (prop-2-en-1-ylsulfanyl)acetic acid
• Synonyms: (Allylthio)acetic acid; 2-(prop-2-en-1-ylsulfanyl)acetic acid

Database IDs

• CAS Number: 20600-63-9
• MDL Number: MFCD00457441
• PubChem SID: 160988562
• PubChem CID: 308183

CALCULATED PROPERTIES

• Acid pKa: 4.500498
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.02195938
• LogD (pH = 7.4): -1.7908778
• Log P: 1.0177008
• Molar Refractivity: 34.3358 cm^3
• Polarizability: 13.297431 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.98

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%