5-amino-3,3,6-trimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one

C8H14N2OS — CID 138748457

IUPAC5-amino-3,3,6-trimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESCC1C(=O)N2CC(C)(C)SC12N
InChIInChI=1S/C8H14N2OS/c1-5-6(11)10-4-7(2,3)12-8(5,10)9/h5H,4,9H2,1-3H3
InChIKeyZXOVJUKJOYYYMA-UHFFFAOYSA-N
MW186.28 g/mol
LogP0.60
Rot. Bonds

About 5-amino-3,3,6-trimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one

5-amino-3,3,6-trimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 138748457) has the molecular formula C8H14N2OS and a molecular weight of 186.28 g/mol. Its IUPAC name is 5-amino-3,3,6-trimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name5-amino-3,3,6-trimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID138748457
Molecular FormulaC8H14N2OS
Molecular Weight186.28 g/mol
Exact Mass186.08
IUPAC Name5-amino-3,3,6-trimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESCC1C(=O)N2CC(C)(C)SC12N
InChIInChI=1S/C8H14N2OS/c1-5-6(11)10-4-7(2,3)12-8(5,10)9/h5H,4,9H2,1-3H3
InChIKeyZXOVJUKJOYYYMA-UHFFFAOYSA-N
XLogP0.60
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3,3,6-trimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of 5-amino-3,3,6-trimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one (CID 138748457) is 5-amino-3,3,6-trimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for 5-amino-3,3,6-trimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for 5-amino-3,3,6-trimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one is CC1C(=O)N2CC(C)(C)SC12N.
What is the InChIKey of 5-amino-3,3,6-trimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is ZXOVJUKJOYYYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2OS/c1-5-6(11)10-4-7(2,3)12-8(5,10)9/h5H,4,9H2,1-3H3.
What are the key properties of 5-amino-3,3,6-trimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
5-amino-3,3,6-trimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 186.28 g/mol, XLogP of 0.60, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3,3,6-trimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 138748457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).