3-propyl-6-thia-2-azabicyclo[3.2.1]octane

C9H17NS — CID 129066823

IUPAC3-propyl-6-thia-2-azabicyclo[3.2.1]octane
SMILESCCCC1CC2CC(CS2)N1
InChIInChI=1S/C9H17NS/c1-2-3-7-4-9-5-8(10-7)6-11-9/h7-10H,2-6H2,1H3
InChIKeyHCWUOQOUARSNMP-UHFFFAOYSA-N
MW171.31 g/mol
LogP2.02
Rot. Bonds2

About 3-propyl-6-thia-2-azabicyclo[3.2.1]octane

3-propyl-6-thia-2-azabicyclo[3.2.1]octane (PubChem CID 129066823) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 3-propyl-6-thia-2-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-propyl-6-thia-2-azabicyclo[3.2.1]octane
PubChem CID129066823
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name3-propyl-6-thia-2-azabicyclo[3.2.1]octane
SMILESCCCC1CC2CC(CS2)N1
InChIInChI=1S/C9H17NS/c1-2-3-7-4-9-5-8(10-7)6-11-9/h7-10H,2-6H2,1H3
InChIKeyHCWUOQOUARSNMP-UHFFFAOYSA-N
XLogP2.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-propyl-6-thia-2-azabicyclo[3.2.1]octane?
The IUPAC name of 3-propyl-6-thia-2-azabicyclo[3.2.1]octane (CID 129066823) is 3-propyl-6-thia-2-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-propyl-6-thia-2-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-propyl-6-thia-2-azabicyclo[3.2.1]octane is CCCC1CC2CC(CS2)N1.
What is the InChIKey of 3-propyl-6-thia-2-azabicyclo[3.2.1]octane?
The InChIKey is HCWUOQOUARSNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-2-3-7-4-9-5-8(10-7)6-11-9/h7-10H,2-6H2,1H3.
What are the key properties of 3-propyl-6-thia-2-azabicyclo[3.2.1]octane?
3-propyl-6-thia-2-azabicyclo[3.2.1]octane has a molecular weight of 171.31 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-6-thia-2-azabicyclo[3.2.1]octane is sourced from PubChem (CID 129066823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).