5,6-dimethyl-2-thia-6-azabicyclo[3.3.1]nonan-3-one

C9H15NOS — CID 14194557

IUPAC5,6-dimethyl-2-thia-6-azabicyclo[3.3.1]nonan-3-one
SMILESCN1CCC2CC1(C)CC(=O)S2
InChIInChI=1S/C9H15NOS/c1-9-5-7(3-4-10(9)2)12-8(11)6-9/h7H,3-6H2,1-2H3
InChIKeyCSJXVXNHFJVREB-UHFFFAOYSA-N
MW185.29 g/mol
LogP1.50
Rot. Bonds

About 5,6-dimethyl-2-thia-6-azabicyclo[3.3.1]nonan-3-one

5,6-dimethyl-2-thia-6-azabicyclo[3.3.1]nonan-3-one (PubChem CID 14194557) has the molecular formula C9H15NOS and a molecular weight of 185.29 g/mol. Its IUPAC name is 5,6-dimethyl-2-thia-6-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name5,6-dimethyl-2-thia-6-azabicyclo[3.3.1]nonan-3-one
PubChem CID14194557
Molecular FormulaC9H15NOS
Molecular Weight185.29 g/mol
Exact Mass185.09
IUPAC Name5,6-dimethyl-2-thia-6-azabicyclo[3.3.1]nonan-3-one
SMILESCN1CCC2CC1(C)CC(=O)S2
InChIInChI=1S/C9H15NOS/c1-9-5-7(3-4-10(9)2)12-8(11)6-9/h7H,3-6H2,1-2H3
InChIKeyCSJXVXNHFJVREB-UHFFFAOYSA-N
XLogP1.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-thia-6-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 5,6-dimethyl-2-thia-6-azabicyclo[3.3.1]nonan-3-one (CID 14194557) is 5,6-dimethyl-2-thia-6-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 5,6-dimethyl-2-thia-6-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 5,6-dimethyl-2-thia-6-azabicyclo[3.3.1]nonan-3-one is CN1CCC2CC1(C)CC(=O)S2.
What is the InChIKey of 5,6-dimethyl-2-thia-6-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is CSJXVXNHFJVREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NOS/c1-9-5-7(3-4-10(9)2)12-8(11)6-9/h7H,3-6H2,1-2H3.
What are the key properties of 5,6-dimethyl-2-thia-6-azabicyclo[3.3.1]nonan-3-one?
5,6-dimethyl-2-thia-6-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 185.29 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-thia-6-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 14194557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).