(1R,9aR)-octahydro-1H-quinolizin-1-ylmethanethiol

• ChemBase ID: 120288
• Molecular Formular: C10H19NS
• Molecular Mass: 185.32956
• Monoisotopic Mass: 185.12382061
• SMILES: N12[C@@H]([C@H](CS)CCC1)CCCC2
• Canonical SMILES: SC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C10H19NS/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10+/m0/s1
• InChIKey: IDJFQEVIICXDDP-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethanethiol
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethanethiol
• Synonyms: ((1R,9aR)-octahydro-1H-quinolizin-1-yl)methanethiol

Database IDs

• PubChem SID: 162214641
• PubChem CID: 177228

CALCULATED PROPERTIES

• Acid pKa: 10.327056
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2534834
• LogD (pH = 7.4): -0.12249164
• Log P: 1.8142118
• Molar Refractivity: 56.2724 cm^3
• Polarizability: 22.288305 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds