2-{[(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)methyl]sulfanyl}benzoic acid

• ChemBase ID: 12733
• Molecular Formular: C19H19NO2S
• Molecular Mass: 325.42466
• Monoisotopic Mass: 325.11364985
• SMILES: C1(=NC(Cc2c1cccc2)(C)C)CSc1c(cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1SCC1=NC(C)(C)Cc2c1cccc2
• InChI: InChI=1S/C19H19NO2S/c1-19(2)11-13-7-3-4-8-14(13)16(20-19)12-23-17-10-6-5-9-15(17)18(21)22/h3-10H,11-12H2,1-2H3,(H,21,22)
• InChIKey: FHOXRVCLHWCBCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)methyl]sulfanyl}benzoic acid
• IUPAC Traditional name: 2-{[(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]sulfanyl}benzoic acid
• Synonyms: 2-(3,3-Dimethyl-3,4-dihydro-isoquinolin-1-yl-methylsulfanyl)-benzoic acid

Database IDs

• MDL Number: MFCD02047690
• PubChem SID: 160976040
• PubChem CID: 711933

CALCULATED PROPERTIES

• Acid pKa: 3.1197083
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8402457
• LogD (pH = 7.4): 0.78197074
• Log P: 2.0189419
• Molar Refractivity: 95.4428 cm^3
• Polarizability: 36.255173 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false