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

• ChemBase ID: 279870
• Molecular Formular: C5H6O2S
• Molecular Mass: 130.16494
• Monoisotopic Mass: 130.00885043
• SMILES: C(#C)CSCC(=O)O
• Canonical SMILES: C#CCSCC(=O)O
• InChI: InChI=1S/C5H6O2S/c1-2-3-8-4-5(6)7/h1H,3-4H2,(H,6,7)
• InChIKey: WXNYAIXZMBIHNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(prop-2-yn-1-ylsulfanyl)acetic acid
• IUPAC Traditional name: (prop-2-yn-1-ylsulfanyl)acetic acid
• Synonyms: (prop-2-ynylthio)acetic acid

Database IDs

• MDL Number: MFCD08445003
• PubChem SID: 164335780
• PubChem CID: 11205763

CALCULATED PROPERTIES

• Acid pKa: 4.0340242
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.96231014
• LogD (pH = 7.4): -2.6246963
• Log P: 0.514534
• Molar Refractivity: 32.7533 cm^3
• Polarizability: 12.467186 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.806

Product Information

• Purity: 95%