2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid

• ChemBase ID: 12995
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: C1CCc2c(C1)c(c(nc2CC)SCC(=O)O)C#N
• Canonical SMILES: N#Cc1c(SCC(=O)O)nc(c2c1CCCC2)CC
• InChI: InChI=1S/C14H16N2O2S/c1-2-12-10-6-4-3-5-9(10)11(7-15)14(16-12)19-8-13(17)18/h2-6,8H2,1H3,(H,17,18)
• InChIKey: CRRQXMIAUUQUAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid
• Synonyms: (4-Cyano-1-ethyl-5,6,7,8-tetrahydro-isoquinolin-3-ylsulfanyl)-acetic acid

Database IDs

• MDL Number: MFCD01098732
• PubChem SID: 160976302
• PubChem CID: 3145114

CALCULATED PROPERTIES

• Acid pKa: 3.5108368
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2961859
• LogD (pH = 7.4): -0.08936504
• Log P: 3.1469235
• Molar Refractivity: 75.6279 cm^3
• Polarizability: 28.627266 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false