spiro[bicyclo[3.2.1]octane-8,2'-[1,3]dithiolane]-3-carboxylic acid

• ChemBase ID: 245561
• Molecular Formular: C11H16O2S2
• Molecular Mass: 244.37354
• Monoisotopic Mass: 244.05917175
• SMILES: C12(C3CC(C(=O)O)CC1CC3)SCCS2
• Canonical SMILES: OC(=O)C1CC2CCC(C1)C12SCCS1
• InChI: InChI=1S/C11H16O2S2/c12-10(13)7-5-8-1-2-9(6-7)11(8)14-3-4-15-11/h7-9H,1-6H2,(H,12,13)
• InChIKey: ARWRLJKIYGMGBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: spiro[bicyclo[3.2.1]octane-8,2'-[1,3]dithiolane]-3-carboxylic acid
• IUPAC Traditional name: spiro[bicyclo[3.2.1]octane-8,2'-[1,3]dithiolane]-3-carboxylic acid
• Synonyms: spiro[bicyclo[3.2.1]octane-8,2'-[1,3]dithiolane]-3-carboxylic acid

Database IDs

• MDL Number: MFCD08448147
• PubChem SID: 164301471
• PubChem CID: 4961851

CALCULATED PROPERTIES

• Acid pKa: 4.4575896
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4433204
• LogD (pH = 7.4): -0.3209317
• Log P: 2.5220218
• Molar Refractivity: 64.2275 cm^3
• Polarizability: 25.466188 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 1.885

Product Information

• Purity: 95%