2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-3-thiol

C9H17NS — CID 144638293

IUPAC2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-3-thiol
SMILESSC1CCC2CCCCN2C1
InChIInChI=1S/C9H17NS/c11-9-5-4-8-3-1-2-6-10(8)7-9/h8-9,11H,1-7H2
InChIKeyDVJNNBRVIRNDEY-UHFFFAOYSA-N
MW171.31 g/mol
LogP1.93
Rot. Bonds

About 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-3-thiol

2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-3-thiol (PubChem CID 144638293) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-3-thiol.

Molecular Properties

Compound Name2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-3-thiol
PubChem CID144638293
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-3-thiol
SMILESSC1CCC2CCCCN2C1
InChIInChI=1S/C9H17NS/c11-9-5-4-8-3-1-2-6-10(8)7-9/h8-9,11H,1-7H2
InChIKeyDVJNNBRVIRNDEY-UHFFFAOYSA-N
XLogP1.93
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-cyclopentylpyrrolidine-3-thiol
CID 18792683
2-(1-cyclopropylpyrrolidin-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929879
1-azabicyclo[9.1.0]dodecane
CID 87228787
1-cyclohexylazocane
CID 23151203
1-cyclooctylpyrrolidine
CID 23277874
1-cyclooctylpiperidine
CID 89210756
2-cyclobutyl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926329
1-cyclohexylpiperidine;methane
CID 143122486
1-cyclopropylpiperidine
CID 10909573
2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl)ethanol
CID 19426624
3-bromo-1-cyclohexylpiperidine
CID 82937175
(3R)-1-cyclooctylpiperidin-3-ol
CID 129493857

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-3-thiol?
The IUPAC name of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-3-thiol (CID 144638293) is 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-3-thiol.
What is the SMILES notation for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-3-thiol?
The canonical SMILES for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-3-thiol is SC1CCC2CCCCN2C1.
What is the InChIKey of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-3-thiol?
The InChIKey is DVJNNBRVIRNDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c11-9-5-4-8-3-1-2-6-10(8)7-9/h8-9,11H,1-7H2.
What are the key properties of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-3-thiol?
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-3-thiol has a molecular weight of 171.31 g/mol, XLogP of 1.93, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-3-thiol is sourced from PubChem (CID 144638293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).