spiro[bicyclo[3.3.1]nonane-9,2'-[1,3]dithiolane]-3-carboxylic acid

• ChemBase ID: 114838
• Molecular Formular: C12H18O2S2
• Molecular Mass: 258.40012
• Monoisotopic Mass: 258.07482182
• SMILES: C12(C3CC(C(=O)O)CC1CCC3)SCCS2
• Canonical SMILES: OC(=O)C1CC2CCCC(C1)C12SCCS1
• InChI: InChI=1S/C12H18O2S2/c13-11(14)8-6-9-2-1-3-10(7-8)12(9)15-4-5-16-12/h8-10H,1-7H2,(H,13,14)
• InChIKey: OMGHXCXERDTAQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: spiro[bicyclo[3.3.1]nonane-9,2'-[1,3]dithiolane]-3-carboxylic acid
• IUPAC Traditional name: spiro[bicyclo[3.3.1]nonane-9,2'-[1,3]dithiolane]-3-carboxylic acid
• Synonyms: Spiro[bicyclo[3.3.1]nonane-9,2'-[1,3]dithiolane]-3-carboxylic acid

Database IDs

• MDL Number: MFCD08448148
• PubChem SID: 162106973
• PubChem CID: 3733146

CALCULATED PROPERTIES

• Acid pKa: 4.5213404
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9457743
• LogD (pH = 7.4): 0.17494532
• Log P: 2.9665904
• Molar Refractivity: 68.8285 cm^3
• Polarizability: 27.302404 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Partition Coefficient: 3.377
• Hydrophobicity(logP): 2.444

Product Information

• Purity: 95%; 95+%