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

C7H9F3N2OS — CID 162690523

IUPAC(2S,5R)-6-sulfanyl-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N(S)[C@@H]2CC[C@@H](C(F)(F)F)N1C2
InChIInChI=1S/C7H9F3N2OS/c8-7(9,10)5-2-1-4-3-11(5)6(13)12(4)14/h4-5,14H,1-3H2/t4-,5+/m1/s1
InChIKeyQXRQPPHRJQBQER-UHNVWZDZSA-N
MW226.22 g/mol
LogP1.66
Rot. Bonds

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

(2S,5R)-6-sulfanyl-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 162690523) has the molecular formula C7H9F3N2OS and a molecular weight of 226.22 g/mol. Its IUPAC name is (2S,5R)-6-sulfanyl-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(2S,5R)-6-sulfanyl-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID162690523
Molecular FormulaC7H9F3N2OS
Molecular Weight226.22 g/mol
Exact Mass226.04
IUPAC Name(2S,5R)-6-sulfanyl-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N(S)[C@@H]2CC[C@@H](C(F)(F)F)N1C2
InChIInChI=1S/C7H9F3N2OS/c8-7(9,10)5-2-1-4-3-11(5)6(13)12(4)14/h4-5,14H,1-3H2/t4-,5+/m1/s1
InChIKeyQXRQPPHRJQBQER-UHNVWZDZSA-N
XLogP1.66
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium;[(2S,5R)-7-oxo-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 160201452
sodium;[(2S,5R)-2-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 161357724
(3,3-Difluoroazetidin-1-yl)-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
CID 129269533
(4,4-Difluoropiperidin-1-yl)-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
CID 129269847
(4,4-Difluoropiperidin-1-yl)-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
CID 137444385
(3,3-Difluoroazetidin-1-yl)-(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
CID 137444482
(3,3-Difluoroazetidin-1-yl)-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
CID 140929193
(2S,5R)-2-(difluoromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146337179
[(2S,5R)-2-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 151438662
N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 154662982
(2R,5R)-2-(difluoromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 156905288
(2S,5R)-6-sulfanyl-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
CID 162690528

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-sulfanyl-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of (2S,5R)-6-sulfanyl-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one (CID 162690523) is (2S,5R)-6-sulfanyl-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (2S,5R)-6-sulfanyl-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (2S,5R)-6-sulfanyl-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one is O=C1N(S)[C@@H]2CC[C@@H](C(F)(F)F)N1C2.
What is the InChIKey of (2S,5R)-6-sulfanyl-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is QXRQPPHRJQBQER-UHNVWZDZSA-N. The full InChI is InChI=1S/C7H9F3N2OS/c8-7(9,10)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 (2S,5R)-6-sulfanyl-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
(2S,5R)-6-sulfanyl-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 226.22 g/mol, XLogP of 1.66, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-sulfanyl-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 162690523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).