2-sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase ID: 255841
• Molecular Formular: C10H10N2S
• Molecular Mass: 190.2648
• Monoisotopic Mass: 190.05646933
• SMILES: n1c(c(C#N)cc2c1CCCC2)S
• Canonical SMILES: N#Cc1cc2CCCCc2nc1S
• InChI: InChI=1S/C10H10N2S/c11-6-8-5-7-3-1-2-4-9(7)12-10(8)13/h5H,1-4H2,(H,12,13)
• InChIKey: IAUSXQDCCZQHQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC Traditional name: 2-sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• Synonyms: 2-sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

Database IDs

• MDL Number: MFCD00487216
• PubChem SID: 164311751
• PubChem CID: 1713148

CALCULATED PROPERTIES

• Acid pKa: 7.3362503
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6194556
• LogD (pH = 7.4): 2.3098826
• Log P: 2.6255045
• Molar Refractivity: 55.0044 cm^3
• Polarizability: 20.803503 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.665

Product Information

• Purity: 95%