6-amino-3,3-dimethyl-2-(trifluoromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one

C8H11F3N2OS — CID 165453708

IUPAC6-amino-3,3-dimethyl-2-(trifluoromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESCC1(C)SC2C(N)C(=O)N2C1C(F)(F)F
InChIInChI=1S/C8H11F3N2OS/c1-7(2)6(8(9,10)11)13-4(14)3(12)5(13)15-7/h3,5-6H,12H2,1-2H3
InChIKeyKOZOQGVBNUAMAT-UHFFFAOYSA-N
MW240.25 g/mol
LogP0.94
Rot. Bonds

About 6-amino-3,3-dimethyl-2-(trifluoromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one

6-amino-3,3-dimethyl-2-(trifluoromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 165453708) has the molecular formula C8H11F3N2OS and a molecular weight of 240.25 g/mol. Its IUPAC name is 6-amino-3,3-dimethyl-2-(trifluoromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name6-amino-3,3-dimethyl-2-(trifluoromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID165453708
Molecular FormulaC8H11F3N2OS
Molecular Weight240.25 g/mol
Exact Mass240.05
IUPAC Name6-amino-3,3-dimethyl-2-(trifluoromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESCC1(C)SC2C(N)C(=O)N2C1C(F)(F)F
InChIInChI=1S/C8H11F3N2OS/c1-7(2)6(8(9,10)11)13-4(14)3(12)5(13)15-7/h3,5-6H,12H2,1-2H3
InChIKeyKOZOQGVBNUAMAT-UHFFFAOYSA-N
XLogP0.94
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3,3-dimethyl-2-(trifluoromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of 6-amino-3,3-dimethyl-2-(trifluoromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one (CID 165453708) is 6-amino-3,3-dimethyl-2-(trifluoromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for 6-amino-3,3-dimethyl-2-(trifluoromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for 6-amino-3,3-dimethyl-2-(trifluoromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one is CC1(C)SC2C(N)C(=O)N2C1C(F)(F)F.
What is the InChIKey of 6-amino-3,3-dimethyl-2-(trifluoromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is KOZOQGVBNUAMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2OS/c1-7(2)6(8(9,10)11)13-4(14)3(12)5(13)15-7/h3,5-6H,12H2,1-2H3.
What are the key properties of 6-amino-3,3-dimethyl-2-(trifluoromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
6-amino-3,3-dimethyl-2-(trifluoromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 240.25 g/mol, XLogP of 0.94, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3,3-dimethyl-2-(trifluoromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 165453708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).