(2R,5R)-6-sulfanyl-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-7-one

C7H9F3N2OS2 — CID 162690545

IUPAC(2R,5R)-6-sulfanyl-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N(S)[C@@H]2CC[C@@H](SC(F)(F)F)N1C2
InChIInChI=1S/C7H9F3N2OS2/c8-7(9,10)15-5-2-1-4-3-11(5)6(13)12(4)14/h4-5,14H,1-3H2/t4-,5-/m1/s1
InChIKeyIXGHBOURVODESO-RFZPGFLSSA-N
MW258.29 g/mol
LogP2.31
Rot. Bonds1

About (2R,5R)-6-sulfanyl-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-7-one

(2R,5R)-6-sulfanyl-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 162690545) has the molecular formula C7H9F3N2OS2 and a molecular weight of 258.29 g/mol. Its IUPAC name is (2R,5R)-6-sulfanyl-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(2R,5R)-6-sulfanyl-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID162690545
Molecular FormulaC7H9F3N2OS2
Molecular Weight258.29 g/mol
Exact Mass258.01
IUPAC Name(2R,5R)-6-sulfanyl-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N(S)[C@@H]2CC[C@@H](SC(F)(F)F)N1C2
InChIInChI=1S/C7H9F3N2OS2/c8-7(9,10)15-5-2-1-4-3-11(5)6(13)12(4)14/h4-5,14H,1-3H2/t4-,5-/m1/s1
InChIKeyIXGHBOURVODESO-RFZPGFLSSA-N
XLogP2.31
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R,5R)-6-sulfanyl-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-bis(trifluoromethylsulfanyl)cyclohexan-1-one
CID 141463721
(2S,5R)-2-fluoro-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146346758
4-amino-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-2-one
CID 168700059
4-chloro-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-2-one
CID 168688457
[7-oxo-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175964828
bis[7-oxo-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 162690534
(2S,5R)-2-tert-butyl-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one
CID 158058958
amino-[(2R,5R)-5-methyl-2-(trifluoromethylsulfanyl)piperidin-1-yl]methanol
CID 170016631
1-cyclopropylaziridine-2,3-dione
CID 154037475
sodium [(2S,5R)-2-(1,1-difluoroethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 159050913
[(2S,5R)-7-oxo-2-[N'-(trifluoromethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172708376
5-oxo-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxylic acid
CID 168691287

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-6-sulfanyl-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of (2R,5R)-6-sulfanyl-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-7-one (CID 162690545) is (2R,5R)-6-sulfanyl-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (2R,5R)-6-sulfanyl-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (2R,5R)-6-sulfanyl-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-7-one is O=C1N(S)[C@@H]2CC[C@@H](SC(F)(F)F)N1C2.
What is the InChIKey of (2R,5R)-6-sulfanyl-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is IXGHBOURVODESO-RFZPGFLSSA-N. The full InChI is InChI=1S/C7H9F3N2OS2/c8-7(9,10)15-5-2-1-4-3-11(5)6(13)12(4)14/h4-5,14H,1-3H2/t4-,5-/m1/s1.
What are the key properties of (2R,5R)-6-sulfanyl-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
(2R,5R)-6-sulfanyl-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 258.29 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-6-sulfanyl-2-(trifluoromethylsulfanyl)-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 162690545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).