2-(thian-4-yl)acetic acid

• ChemBase ID: 238948
• Molecular Formular: C7H12O2S
• Molecular Mass: 160.23398
• Monoisotopic Mass: 160.05580062
• SMILES: C(=O)(CC1CCSCC1)O
• Canonical SMILES: OC(=O)CC1CCSCC1
• InChI: InChI=1S/C7H12O2S/c8-7(9)5-6-1-3-10-4-2-6/h6H,1-5H2,(H,8,9)
• InChIKey: TXNUYSZERASPCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thian-4-yl)acetic acid
• IUPAC Traditional name: thian-4-ylacetic acid
• Synonyms: 2-(thian-4-yl)acetic acid

Database IDs

• MDL Number: MFCD16045905
• PubChem SID: 164294858
• PubChem CID: 17926402

CALCULATED PROPERTIES

• Acid pKa: 4.700595
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.41516492
• LogD (pH = 7.4): -1.3626362
• Log P: 1.2777357
• Molar Refractivity: 41.9471 cm^3
• Polarizability: 16.488266 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 1.107

Product Information

• Purity: 95%