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

C8H11F3N2OS — CID 162690528

IUPAC(2S,5R)-6-sulfanyl-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N(S)[C@@H]2CC[C@@H](CC(F)(F)F)N1C2
InChIInChI=1S/C8H11F3N2OS/c9-8(10,11)3-5-1-2-6-4-12(5)7(14)13(6)15/h5-6,15H,1-4H2/t5-,6+/m0/s1
InChIKeyJMRYHHNMKUDSCD-NTSWFWBYSA-N
MW240.25 g/mol
LogP2.05
Rot. Bonds1

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

(2S,5R)-6-sulfanyl-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 162690528) has the molecular formula C8H11F3N2OS and a molecular weight of 240.25 g/mol. Its IUPAC name is (2S,5R)-6-sulfanyl-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(2S,5R)-6-sulfanyl-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID162690528
Molecular FormulaC8H11F3N2OS
Molecular Weight240.25 g/mol
Exact Mass240.05
IUPAC Name(2S,5R)-6-sulfanyl-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N(S)[C@@H]2CC[C@@H](CC(F)(F)F)N1C2
InChIInChI=1S/C8H11F3N2OS/c9-8(10,11)3-5-1-2-6-4-12(5)7(14)13(6)15/h5-6,15H,1-4H2/t5-,6+/m0/s1
InChIKeyJMRYHHNMKUDSCD-NTSWFWBYSA-N
XLogP2.05
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 52.05
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

3-methyl-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 129269391
(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
(3-Iodo-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)azetidin-1-yl]methanone
CID 129269977
3-propan-2-yl-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 137444381
(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
2-(1,1-Difluoroethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146362146
N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide;hydrochloride
CID 154662981
N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 154662982
sodium;[(2S,5R)-7-oxo-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 157536134

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-sulfanyl-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of (2S,5R)-6-sulfanyl-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-7-one (CID 162690528) is (2S,5R)-6-sulfanyl-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (2S,5R)-6-sulfanyl-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (2S,5R)-6-sulfanyl-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-7-one is O=C1N(S)[C@@H]2CC[C@@H](CC(F)(F)F)N1C2.
What is the InChIKey of (2S,5R)-6-sulfanyl-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is JMRYHHNMKUDSCD-NTSWFWBYSA-N. The full InChI is InChI=1S/C8H11F3N2OS/c9-8(10,11)3-5-1-2-6-4-12(5)7(14)13(6)15/h5-6,15H,1-4H2/t5-,6+/m0/s1.
What are the key properties of (2S,5R)-6-sulfanyl-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
(2S,5R)-6-sulfanyl-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 240.25 g/mol, XLogP of 2.05, 1 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-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 162690528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).