6-propan-2-yl-3-thia-6-azabicyclo[3.2.1]octane

C9H17NS — CID 176597024

IUPAC6-propan-2-yl-3-thia-6-azabicyclo[3.2.1]octane
SMILESCC(C)N1CC2CSCC1C2
InChIInChI=1S/C9H17NS/c1-7(2)10-4-8-3-9(10)6-11-5-8/h7-9H,3-6H2,1-2H3
InChIKeyGEWRDWYDMBZQEJ-UHFFFAOYSA-N
MW171.31 g/mol
LogP1.83
Rot. Bonds1

About 6-propan-2-yl-3-thia-6-azabicyclo[3.2.1]octane

6-propan-2-yl-3-thia-6-azabicyclo[3.2.1]octane (PubChem CID 176597024) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 6-propan-2-yl-3-thia-6-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name6-propan-2-yl-3-thia-6-azabicyclo[3.2.1]octane
PubChem CID176597024
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name6-propan-2-yl-3-thia-6-azabicyclo[3.2.1]octane
SMILESCC(C)N1CC2CSCC1C2
InChIInChI=1S/C9H17NS/c1-7(2)10-4-8-3-9(10)6-11-5-8/h7-9H,3-6H2,1-2H3
InChIKeyGEWRDWYDMBZQEJ-UHFFFAOYSA-N
XLogP1.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-3-thia-6-azabicyclo[3.2.1]octane?
The IUPAC name of 6-propan-2-yl-3-thia-6-azabicyclo[3.2.1]octane (CID 176597024) is 6-propan-2-yl-3-thia-6-azabicyclo[3.2.1]octane.
What is the SMILES notation for 6-propan-2-yl-3-thia-6-azabicyclo[3.2.1]octane?
The canonical SMILES for 6-propan-2-yl-3-thia-6-azabicyclo[3.2.1]octane is CC(C)N1CC2CSCC1C2.
What is the InChIKey of 6-propan-2-yl-3-thia-6-azabicyclo[3.2.1]octane?
The InChIKey is GEWRDWYDMBZQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-7(2)10-4-8-3-9(10)6-11-5-8/h7-9H,3-6H2,1-2H3.
What are the key properties of 6-propan-2-yl-3-thia-6-azabicyclo[3.2.1]octane?
6-propan-2-yl-3-thia-6-azabicyclo[3.2.1]octane has a molecular weight of 171.31 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-3-thia-6-azabicyclo[3.2.1]octane is sourced from PubChem (CID 176597024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).