3-[(furan-2-ylmethyl)sulfanyl]prop-2-enoic acid

• ChemBase ID: 236424
• Molecular Formular: C8H8O3S
• Molecular Mass: 184.21232
• Monoisotopic Mass: 184.01941512
• SMILES: C(=C\SCc1occc1)/C(=O)O
• Canonical SMILES: OC(=O)/C=C/SCc1ccco1
• InChI: InChI=1S/C8H8O3S/c9-8(10)3-5-12-6-7-2-1-4-11-7/h1-5H,6H2,(H,9,10)
• InChIKey: GTNXNVOMXUGSQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(furan-2-ylmethyl)sulfanyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[(furan-2-ylmethyl)sulfanyl]prop-2-enoic acid
• Synonyms: 3-[(furan-2-ylmethyl)sulfanyl]prop-2-enoic acid

Database IDs

• MDL Number: MFCD22196585
• PubChem SID: 164292334
• PubChem CID: 71755708

CALCULATED PROPERTIES

• Acid pKa: 3.6536472
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5521913
• LogD (pH = 7.4): -2.0321698
• Log P: 1.2913878
• Molar Refractivity: 47.3472 cm^3
• Polarizability: 17.943546 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.724

Product Information

• Purity: 95%