5-methyl-2-thia-5-azabicyclo[2.2.1]heptane

C6H11NS — CID 20758771

IUPAC5-methyl-2-thia-5-azabicyclo[2.2.1]heptane
SMILESCN1CC2CC1CS2
InChIInChI=1S/C6H11NS/c1-7-3-6-2-5(7)4-8-6/h5-6H,2-4H2,1H3
InChIKeyGDGGFODZVDELEU-UHFFFAOYSA-N
MW129.23 g/mol
LogP0.81
Rot. Bonds

About 5-methyl-2-thia-5-azabicyclo[2.2.1]heptane

5-methyl-2-thia-5-azabicyclo[2.2.1]heptane (PubChem CID 20758771) has the molecular formula C6H11NS and a molecular weight of 129.23 g/mol. Its IUPAC name is 5-methyl-2-thia-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-methyl-2-thia-5-azabicyclo[2.2.1]heptane
PubChem CID20758771
Molecular FormulaC6H11NS
Molecular Weight129.23 g/mol
Exact Mass129.06
IUPAC Name5-methyl-2-thia-5-azabicyclo[2.2.1]heptane
SMILESCN1CC2CC1CS2
InChIInChI=1S/C6H11NS/c1-7-3-6-2-5(7)4-8-6/h5-6H,2-4H2,1H3
InChIKeyGDGGFODZVDELEU-UHFFFAOYSA-N
XLogP0.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.23
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-thia-5-azabicyclo[2.2.1]heptane?
The IUPAC name of 5-methyl-2-thia-5-azabicyclo[2.2.1]heptane (CID 20758771) is 5-methyl-2-thia-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 5-methyl-2-thia-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for 5-methyl-2-thia-5-azabicyclo[2.2.1]heptane is CN1CC2CC1CS2.
What is the InChIKey of 5-methyl-2-thia-5-azabicyclo[2.2.1]heptane?
The InChIKey is GDGGFODZVDELEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NS/c1-7-3-6-2-5(7)4-8-6/h5-6H,2-4H2,1H3.
What are the key properties of 5-methyl-2-thia-5-azabicyclo[2.2.1]heptane?
5-methyl-2-thia-5-azabicyclo[2.2.1]heptane has a molecular weight of 129.23 g/mol, XLogP of 0.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-thia-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 20758771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).