3-ethyl-6-thia-3-azabicyclo[3.1.1]heptane

C7H13NS — CID 177343799

IUPAC3-ethyl-6-thia-3-azabicyclo[3.1.1]heptane
SMILESCCN1CC2CC(C1)S2
InChIInChI=1S/C7H13NS/c1-2-8-4-6-3-7(5-8)9-6/h6-7H,2-5H2,1H3
InChIKeyCRLFPBLIWBDJRA-UHFFFAOYSA-N
MW143.25 g/mol
LogP1.20
Rot. Bonds1

About 3-ethyl-6-thia-3-azabicyclo[3.1.1]heptane

3-ethyl-6-thia-3-azabicyclo[3.1.1]heptane (PubChem CID 177343799) has the molecular formula C7H13NS and a molecular weight of 143.25 g/mol. Its IUPAC name is 3-ethyl-6-thia-3-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-ethyl-6-thia-3-azabicyclo[3.1.1]heptane
PubChem CID177343799
Molecular FormulaC7H13NS
Molecular Weight143.25 g/mol
Exact Mass143.08
IUPAC Name3-ethyl-6-thia-3-azabicyclo[3.1.1]heptane
SMILESCCN1CC2CC(C1)S2
InChIInChI=1S/C7H13NS/c1-2-8-4-6-3-7(5-8)9-6/h6-7H,2-5H2,1H3
InChIKeyCRLFPBLIWBDJRA-UHFFFAOYSA-N
XLogP1.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.25
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-ethyl-6-thia-3-azabicyclo[3.1.1]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 3-ethyl-6-thia-3-azabicyclo[3.1.1]heptane?
The IUPAC name of 3-ethyl-6-thia-3-azabicyclo[3.1.1]heptane (CID 177343799) is 3-ethyl-6-thia-3-azabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-ethyl-6-thia-3-azabicyclo[3.1.1]heptane?
The canonical SMILES for 3-ethyl-6-thia-3-azabicyclo[3.1.1]heptane is CCN1CC2CC(C1)S2.
What is the InChIKey of 3-ethyl-6-thia-3-azabicyclo[3.1.1]heptane?
The InChIKey is CRLFPBLIWBDJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NS/c1-2-8-4-6-3-7(5-8)9-6/h6-7H,2-5H2,1H3.
What are the key properties of 3-ethyl-6-thia-3-azabicyclo[3.1.1]heptane?
3-ethyl-6-thia-3-azabicyclo[3.1.1]heptane has a molecular weight of 143.25 g/mol, XLogP of 1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-thia-3-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 177343799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).