5,6-dihydro-2H-thiopyran-3-carboxylic acid

• ChemBase ID: 273668
• Molecular Formular: C6H8O2S
• Molecular Mass: 144.19152
• Monoisotopic Mass: 144.0245005
• SMILES: C1(=CCCSC1)C(=O)O
• Canonical SMILES: OC(=O)C1=CCCSC1
• InChI: InChI=1S/C6H8O2S/c7-6(8)5-2-1-3-9-4-5/h2H,1,3-4H2,(H,7,8)
• InChIKey: FCNJYUNCJRAREJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dihydro-2H-thiopyran-3-carboxylic acid
• IUPAC Traditional name: 5,6-dihydro-2H-thiopyran-3-carboxylic acid
• Synonyms: 5,6-dihydro-2H-thiopyran-3-carboxylic acid

Database IDs

• MDL Number: MFCD19227910
• PubChem SID: 164329578
• PubChem CID: 10240930

CALCULATED PROPERTIES

• Acid pKa: 4.5423346
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.093509875
• LogD (pH = 7.4): -1.6790097
• Log P: 1.0954294
• Molar Refractivity: 38.0939 cm^3
• Polarizability: 14.410758 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 0.904

Product Information

• Purity: 95%