2-(thian-4-ylidene)acetic acid

• ChemBase ID: 246670
• Molecular Formular: C7H10O2S
• Molecular Mass: 158.2181
• Monoisotopic Mass: 158.04015056
• SMILES: C(=C1CCSCC1)C(=O)O
• Canonical SMILES: OC(=O)C=C1CCSCC1
• InChI: InChI=1S/C7H10O2S/c8-7(9)5-6-1-3-10-4-2-6/h5H,1-4H2,(H,8,9)
• InChIKey: XNMLQSZVPYRADT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thian-4-ylidene)acetic acid
• IUPAC Traditional name: thian-4-ylideneacetic acid
• Synonyms: 2-(thian-4-ylidene)acetic acid

Database IDs

• MDL Number: MFCD20645870
• PubChem SID: 164302580
• PubChem CID: 21224317

CALCULATED PROPERTIES

• Acid pKa: 4.7457857
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4079668
• LogD (pH = 7.4): -1.3689398
• Log P: 1.2319014
• Molar Refractivity: 42.7738 cm^3
• Polarizability: 16.241676 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 1.123

Product Information

• Purity: 95%