3,7-dithiatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene-4-carboxylic acid

• ChemBase ID: 250300
• Molecular Formular: C11H6O2S2
• Molecular Mass: 234.29414
• Monoisotopic Mass: 233.98092143
• SMILES: c12c(cc(s1)C(=O)O)sc1c2cccc1
• Canonical SMILES: OC(=O)c1cc2c(s1)c1c(s2)cccc1
• InChI: InChI=1S/C11H6O2S2/c12-11(13)9-5-8-10(15-9)6-3-1-2-4-7(6)14-8/h1-5H,(H,12,13)
• InChIKey: HJMXTNQVXZTBHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dithiatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),4,8,10-pentaene-4-carboxylic acid
• IUPAC Traditional name: 3,7-dithiatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),4,8,10-pentaene-4-carboxylic acid
• Synonyms: thieno[3,2-b][1]benzothiophene-2-carboxylic acid

Database IDs

• CAS Number: 30126-05-7
• MDL Number: MFCD01927335
• PubChem SID: 164306210
• PubChem CID: 901504

CALCULATED PROPERTIES

• Acid pKa: 3.3073852
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4455796
• LogD (pH = 7.4): 0.19689766
• Log P: 3.6214237
• Molar Refractivity: 59.5626 cm^3
• Polarizability: 25.032299 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 4.318

Product Information

• Purity: 95%