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

• ChemBase ID: 283878
• Molecular Formular: C10H10O2S
• Molecular Mass: 194.2502
• Monoisotopic Mass: 194.04015056
• SMILES: C1(c2c(CCS1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1SCCc2c1cccc2
• InChI: InChI=1S/C10H10O2S/c11-10(12)9-8-4-2-1-3-7(8)5-6-13-9/h1-4,9H,5-6H2,(H,11,12)
• InChIKey: DFJHJOVHYMRRGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01850935
• PubChem SID: 180669409
• PubChem CID: 54595778

CALCULATED PROPERTIES

• Polarizability: 20.46243 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 4.168031
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.91378266
• LogD (pH = 7.4): -0.79218274
• Log P: 2.2627687
• Molar Refractivity: 52.8406 cm^3

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 1.828

Product Information

• Purity: 95%