8-(2,2-dimethylthietan-3-yl)-8-azabicyclo[3.2.1]octan-3-one

C12H19NOS — CID 131010705

IUPAC8-(2,2-dimethylthietan-3-yl)-8-azabicyclo[3.2.1]octan-3-one
SMILESCC1(C)SCC1N1C2CCC1CC(=O)C2
InChIInChI=1S/C12H19NOS/c1-12(2)11(7-15-12)13-8-3-4-9(13)6-10(14)5-8/h8-9,11H,3-7H2,1-2H3
InChIKeyKPFRCBPDBUJKJR-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.08
Rot. Bonds1

About 8-(2,2-dimethylthietan-3-yl)-8-azabicyclo[3.2.1]octan-3-one

8-(2,2-dimethylthietan-3-yl)-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 131010705) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 8-(2,2-dimethylthietan-3-yl)-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name8-(2,2-dimethylthietan-3-yl)-8-azabicyclo[3.2.1]octan-3-one
PubChem CID131010705
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name8-(2,2-dimethylthietan-3-yl)-8-azabicyclo[3.2.1]octan-3-one
SMILESCC1(C)SCC1N1C2CCC1CC(=O)C2
InChIInChI=1S/C12H19NOS/c1-12(2)11(7-15-12)13-8-3-4-9(13)6-10(14)5-8/h8-9,11H,3-7H2,1-2H3
InChIKeyKPFRCBPDBUJKJR-UHFFFAOYSA-N
XLogP2.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(2,2-dimethylthietan-3-yl)-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of 8-(2,2-dimethylthietan-3-yl)-8-azabicyclo[3.2.1]octan-3-one (CID 131010705) is 8-(2,2-dimethylthietan-3-yl)-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 8-(2,2-dimethylthietan-3-yl)-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 8-(2,2-dimethylthietan-3-yl)-8-azabicyclo[3.2.1]octan-3-one is CC1(C)SCC1N1C2CCC1CC(=O)C2.
What is the InChIKey of 8-(2,2-dimethylthietan-3-yl)-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is KPFRCBPDBUJKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-12(2)11(7-15-12)13-8-3-4-9(13)6-10(14)5-8/h8-9,11H,3-7H2,1-2H3.
What are the key properties of 8-(2,2-dimethylthietan-3-yl)-8-azabicyclo[3.2.1]octan-3-one?
8-(2,2-dimethylthietan-3-yl)-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 225.36 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2-dimethylthietan-3-yl)-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 131010705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).