4-(1,3-dithian-2-yl)benzoic acid

• ChemBase ID: 249054
• Molecular Formular: C11H12O2S2
• Molecular Mass: 240.34178
• Monoisotopic Mass: 240.02787162
• SMILES: C1(SCCCS1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)C1SCCCS1
• InChI: InChI=1S/C11H12O2S2/c12-10(13)8-2-4-9(5-3-8)11-14-6-1-7-15-11/h2-5,11H,1,6-7H2,(H,12,13)
• InChIKey: CPSYTIVTRCUOTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dithian-2-yl)benzoic acid
• IUPAC Traditional name: 4-(1,3-dithian-2-yl)benzoic acid
• Synonyms: 4-(1,3-dithian-2-yl)benzoic acid

Database IDs

• MDL Number: MFCD06208216
• PubChem SID: 164304964
• PubChem CID: 3446575

CALCULATED PROPERTIES

• Acid pKa: 4.063742
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6204637
• LogD (pH = 7.4): -0.052523825
• Log P: 3.0688522
• Molar Refractivity: 65.755 cm^3
• Polarizability: 25.419247 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.557

Product Information

• Purity: 95%