7-(ethylsulfanylmethyl)-2-azabicyclo[2.2.1]heptane

C9H17NS — CID 123269938

IUPAC7-(ethylsulfanylmethyl)-2-azabicyclo[2.2.1]heptane
SMILESCCSCC1C2CCC1NC2
InChIInChI=1S/C9H17NS/c1-2-11-6-8-7-3-4-9(8)10-5-7/h7-10H,2-6H2,1H3
InChIKeyPSMAVGBSJFVTBO-UHFFFAOYSA-N
MW171.31 g/mol
LogP1.74
Rot. Bonds3

About 7-(ethylsulfanylmethyl)-2-azabicyclo[2.2.1]heptane

7-(ethylsulfanylmethyl)-2-azabicyclo[2.2.1]heptane (PubChem CID 123269938) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 7-(ethylsulfanylmethyl)-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name7-(ethylsulfanylmethyl)-2-azabicyclo[2.2.1]heptane
PubChem CID123269938
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name7-(ethylsulfanylmethyl)-2-azabicyclo[2.2.1]heptane
SMILESCCSCC1C2CCC1NC2
InChIInChI=1S/C9H17NS/c1-2-11-6-8-7-3-4-9(8)10-5-7/h7-10H,2-6H2,1H3
InChIKeyPSMAVGBSJFVTBO-UHFFFAOYSA-N
XLogP1.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-(ethylsulfanylmethyl)-2-azabicyclo[2.2.1]heptane 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 7-(ethylsulfanylmethyl)-2-azabicyclo[2.2.1]heptane?
The IUPAC name of 7-(ethylsulfanylmethyl)-2-azabicyclo[2.2.1]heptane (CID 123269938) is 7-(ethylsulfanylmethyl)-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 7-(ethylsulfanylmethyl)-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for 7-(ethylsulfanylmethyl)-2-azabicyclo[2.2.1]heptane is CCSCC1C2CCC1NC2.
What is the InChIKey of 7-(ethylsulfanylmethyl)-2-azabicyclo[2.2.1]heptane?
The InChIKey is PSMAVGBSJFVTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-2-11-6-8-7-3-4-9(8)10-5-7/h7-10H,2-6H2,1H3.
What are the key properties of 7-(ethylsulfanylmethyl)-2-azabicyclo[2.2.1]heptane?
7-(ethylsulfanylmethyl)-2-azabicyclo[2.2.1]heptane has a molecular weight of 171.31 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(ethylsulfanylmethyl)-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 123269938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).