2-[(furan-2-ylmethyl)sulfanyl]acetic acid

• ChemBase ID: 16458
• Molecular Formular: C7H8O3S
• Molecular Mass: 172.20162
• Monoisotopic Mass: 172.01941512
• SMILES: c1(CSCC(=O)O)ccco1
• Canonical SMILES: OC(=O)CSCc1ccco1
• InChI: InChI=1S/C7H8O3S/c8-7(9)5-11-4-6-2-1-3-10-6/h1-3H,4-5H2,(H,8,9)
• InChIKey: ZZDIHIJSUARXBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(furan-2-ylmethyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(furan-2-ylmethyl)sulfanyl]acetic acid
• Synonyms: (Furan-2-ylmethylsulfanyl)-acetic acid

Database IDs

• MDL Number: MFCD02283462
• PubChem SID: 160979765
• PubChem CID: 3021476

CALCULATED PROPERTIES

• Acid pKa: 3.9785314
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.61484104
• LogD (pH = 7.4): -2.255991
• Log P: 0.91526324
• Molar Refractivity: 42.3306 cm^3
• Polarizability: 16.360199 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false