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

C8H11F3N2O2S — CID 162690536

IUPAC(2S,5R)-6-sulfanyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N(S)[C@@H]2CC[C@@H](C(O)C(F)(F)F)N1C2
InChIInChI=1S/C8H11F3N2O2S/c9-8(10,11)6(14)5-2-1-4-3-12(5)7(15)13(4)16/h4-6,14,16H,1-3H2/t4-,5+,6?/m1/s1
InChIKeyNCYNIDLSNYMDRI-XSYQQOMZSA-N
MW256.25 g/mol
LogP1.02
Rot. Bonds1

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

(2S,5R)-6-sulfanyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 162690536) has the molecular formula C8H11F3N2O2S and a molecular weight of 256.25 g/mol. Its IUPAC name is (2S,5R)-6-sulfanyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(2S,5R)-6-sulfanyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID162690536
Molecular FormulaC8H11F3N2O2S
Molecular Weight256.25 g/mol
Exact Mass256.05
IUPAC Name(2S,5R)-6-sulfanyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N(S)[C@@H]2CC[C@@H](C(O)C(F)(F)F)N1C2
InChIInChI=1S/C8H11F3N2O2S/c9-8(10,11)6(14)5-2-1-4-3-12(5)7(15)13(4)16/h4-6,14,16H,1-3H2/t4-,5+,6?/m1/s1
InChIKeyNCYNIDLSNYMDRI-XSYQQOMZSA-N
XLogP1.02
TPSA43.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5R)-7-oxo-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 151524627
sodium;[(2S,5R)-7-oxo-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 157290089
(2S,5R)-2-(1,1-difluoro-2-hydroxyethyl)-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one
CID 162690533
(2S,5R)-6-sulfanyl-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
CID 162690551

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-sulfanyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of (2S,5R)-6-sulfanyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,6-diazabicyclo[3.2.1]octan-7-one (CID 162690536) is (2S,5R)-6-sulfanyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (2S,5R)-6-sulfanyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (2S,5R)-6-sulfanyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,6-diazabicyclo[3.2.1]octan-7-one is O=C1N(S)[C@@H]2CC[C@@H](C(O)C(F)(F)F)N1C2.
What is the InChIKey of (2S,5R)-6-sulfanyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is NCYNIDLSNYMDRI-XSYQQOMZSA-N. The full InChI is InChI=1S/C8H11F3N2O2S/c9-8(10,11)6(14)5-2-1-4-3-12(5)7(15)13(4)16/h4-6,14,16H,1-3H2/t4-,5+,6?/m1/s1.
What are the key properties of (2S,5R)-6-sulfanyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
(2S,5R)-6-sulfanyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 256.25 g/mol, XLogP of 1.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-sulfanyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 162690536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).