3,4-dihydro-2H-1-benzothiopyran-4-carboxylic acid

• ChemBase ID: 283217
• Molecular Formular: C10H10O2S
• Molecular Mass: 194.2502
• Monoisotopic Mass: 194.04015056
• SMILES: C1(c2c(SCC1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1CCSc2c1cccc2
• InChI: InChI=1S/C10H10O2S/c11-10(12)8-5-6-13-9-4-2-1-3-7(8)9/h1-4,8H,5-6H2,(H,11,12)
• InChIKey: FNEYWCQEUVIXPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1-benzothiopyran-4-carboxylic acid
• IUPAC Traditional name: 3,4-dihydro-2H-1-benzothiopyran-4-carboxylic acid
• Synonyms: 3,4-dihydro-2H-1-benzothiopyran-4-carboxylic acid

Database IDs

• MDL Number: MFCD20441767
• PubChem SID: 180668748
• PubChem CID: 188668

CALCULATED PROPERTIES

• Acid pKa: 4.1282434
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8180702
• LogD (pH = 7.4): -0.8760858
• Log P: 2.2048867
• Molar Refractivity: 53.0166 cm^3
• Polarizability: 20.517443 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.918

Product Information

• Purity: 95%