2-{[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl]sulfanyl}aniline

• ChemBase ID: 119919
• Molecular Formular: C16H24N2S
• Molecular Mass: 276.44016
• Monoisotopic Mass: 276.16601978
• SMILES: N12[C@@H]([C@H](CSc3c(N)cccc3)CCC1)CCCC2
• Canonical SMILES: Nc1ccccc1SC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C16H24N2S/c17-14-7-1-2-9-16(14)19-12-13-6-5-11-18-10-4-3-8-15(13)18/h1-2,7,9,13,15H,3-6,8,10-12,17H2/t13-,15+/m0/s1
• InChIKey: MPRLHELMLFULGS-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl]sulfanyl}aniline
• IUPAC Traditional name: 2-{[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl]sulfanyl}aniline
• Synonyms: 2-((((1R,9aR)-octahydro-1H-quinolizin-1-yl)methyl)thio)aniline

Database IDs

• PubChem SID: 162108031
• PubChem CID: 38999812

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.22969097
• LogD (pH = 7.4): 1.1911198
• Log P: 3.1078558
• Molar Refractivity: 85.549 cm^3
• Polarizability: 33.029045 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds