2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridin-2-ylmethanethiol

C9H17NS — CID 89216652

IUPAC2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridin-2-ylmethanethiol
SMILESSCC1CCC2CCCC2N1
InChIInChI=1S/C9H17NS/c11-6-8-5-4-7-2-1-3-9(7)10-8/h7-11H,1-6H2
InChIKeyDUXTWTOIBQYRAS-UHFFFAOYSA-N
MW171.31 g/mol
LogP1.84
Rot. Bonds1

About 2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridin-2-ylmethanethiol

2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridin-2-ylmethanethiol (PubChem CID 89216652) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridin-2-ylmethanethiol.

Molecular Properties

Compound Name2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridin-2-ylmethanethiol
PubChem CID89216652
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridin-2-ylmethanethiol
SMILESSCC1CCC2CCCC2N1
InChIInChI=1S/C9H17NS/c11-6-8-5-4-7-2-1-3-9(7)10-8/h7-11H,1-6H2
InChIKeyDUXTWTOIBQYRAS-UHFFFAOYSA-N
XLogP1.84
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridin-2-ylmethanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridin-2-ylmethanethiol?
The IUPAC name of 2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridin-2-ylmethanethiol (CID 89216652) is 2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridin-2-ylmethanethiol.
What is the SMILES notation for 2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridin-2-ylmethanethiol?
The canonical SMILES for 2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridin-2-ylmethanethiol is SCC1CCC2CCCC2N1.
What is the InChIKey of 2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridin-2-ylmethanethiol?
The InChIKey is DUXTWTOIBQYRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c11-6-8-5-4-7-2-1-3-9(7)10-8/h7-11H,1-6H2.
What are the key properties of 2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridin-2-ylmethanethiol?
2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridin-2-ylmethanethiol has a molecular weight of 171.31 g/mol, XLogP of 1.84, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridin-2-ylmethanethiol is sourced from PubChem (CID 89216652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).