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

C6H9FN2OS — CID 162690529

IUPAC(2R,5R)-2-fluoro-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N(S)[C@@H]2CC[C@@H](F)N1C2
InChIInChI=1S/C6H9FN2OS/c7-5-2-1-4-3-8(5)6(10)9(4)11/h4-5,11H,1-3H2/t4-,5+/m1/s1
InChIKeyCOYQAQHMNOPYPS-UHNVWZDZSA-N
MW176.22 g/mol
LogP1.03
Rot. Bonds

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

(2R,5R)-2-fluoro-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 162690529) has the molecular formula C6H9FN2OS and a molecular weight of 176.22 g/mol. Its IUPAC name is (2R,5R)-2-fluoro-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(2R,5R)-2-fluoro-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID162690529
Molecular FormulaC6H9FN2OS
Molecular Weight176.22 g/mol
Exact Mass176.04
IUPAC Name(2R,5R)-2-fluoro-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N(S)[C@@H]2CC[C@@H](F)N1C2
InChIInChI=1S/C6H9FN2OS/c7-5-2-1-4-3-8(5)6(10)9(4)11/h4-5,11H,1-3H2/t4-,5+/m1/s1
InChIKeyCOYQAQHMNOPYPS-UHNVWZDZSA-N
XLogP1.03
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(3-Fluoroazetidin-1-yl)-(3-iodo-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
CID 129269373
(2S,5R)-2-fluoro-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146346758
(2R,5R)-2-fluoro-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146346774
(2S,5R)-2-fluoro-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146362106
2-Fluoro-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146362107
(2S)-2-(fluoromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146362136
(2R,5R)-2-fluoro-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146362311
[(2S,5R)-2-fluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 150265301
[(2R,5R)-2-fluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 150265302
(2S,5R)-6-sulfanyl-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
CID 162690523
(2S,5R)-6-sulfanyl-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
CID 162690528
(2S,5R)-2-(fluoromethyl)-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one
CID 162690541

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-fluoro-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of (2R,5R)-2-fluoro-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one (CID 162690529) is (2R,5R)-2-fluoro-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (2R,5R)-2-fluoro-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (2R,5R)-2-fluoro-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one is O=C1N(S)[C@@H]2CC[C@@H](F)N1C2.
What is the InChIKey of (2R,5R)-2-fluoro-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is COYQAQHMNOPYPS-UHNVWZDZSA-N. The full InChI is InChI=1S/C6H9FN2OS/c7-5-2-1-4-3-8(5)6(10)9(4)11/h4-5,11H,1-3H2/t4-,5+/m1/s1.
What are the key properties of (2R,5R)-2-fluoro-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one?
(2R,5R)-2-fluoro-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 176.22 g/mol, XLogP of 1.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-fluoro-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 162690529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).