2-[(2R,3S)-1-[(R)-tert-butylsulfinyl]-3-ethenylaziridin-2-yl]pyridine

C13H18N2OS — CID 11288167

IUPAC2-[(2R,3S)-1-[(R)-tert-butylsulfinyl]-3-ethenylaziridin-2-yl]pyridine
SMILESC=C[C@H]1[C@H](c2ccccn2)N1[S@](=O)C(C)(C)C
InChIInChI=1S/C13H18N2OS/c1-5-11-12(10-8-6-7-9-14-10)15(11)17(16)13(2,3)4/h5-9,11-12H,1H2,2-4H3/t11-,12-,15?,17+/m0/s1
InChIKeyQTSJJEPFGGXYTO-JEAGBWRXSA-N
MW250.37 g/mol
LogP2.46
Rot. Bonds3

About 2-[(2R,3S)-1-[(R)-tert-butylsulfinyl]-3-ethenylaziridin-2-yl]pyridine

2-[(2R,3S)-1-[(R)-tert-butylsulfinyl]-3-ethenylaziridin-2-yl]pyridine (PubChem CID 11288167) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-[(2R,3S)-1-[(R)-tert-butylsulfinyl]-3-ethenylaziridin-2-yl]pyridine.

Molecular Properties

Compound Name2-[(2R,3S)-1-[(R)-tert-butylsulfinyl]-3-ethenylaziridin-2-yl]pyridine
PubChem CID11288167
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name2-[(2R,3S)-1-[(R)-tert-butylsulfinyl]-3-ethenylaziridin-2-yl]pyridine
SMILESC=C[C@H]1[C@H](c2ccccn2)N1[S@](=O)C(C)(C)C
InChIInChI=1S/C13H18N2OS/c1-5-11-12(10-8-6-7-9-14-10)15(11)17(16)13(2,3)4/h5-9,11-12H,1H2,2-4H3/t11-,12-,15?,17+/m0/s1
InChIKeyQTSJJEPFGGXYTO-JEAGBWRXSA-N
XLogP2.46
TPSA32.97 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-1-[(R)-tert-butylsulfinyl]aziridin-2-yl]pyridine
CID 134984084
2-[(2S,3R)-3-ethenyloxiran-2-yl]pyridine
CID 93493906
(3S,4R)-1-tert-butyl-3-(diethylamino)-4-pyridin-2-ylazetidin-2-one
CID 70366943
1-(4-bromo-3-fluorophenyl)-3-tert-butylsulfinyl-4-pyridin-2-ylimidazolidin-2-one;ethane
CID 145275618
1-tert-butyl-6-oxo-2-pyridin-2-ylpiperidine-3-carboxylic acid
CID 63379159
1-tert-butyl-5-oxo-2-pyridin-2-ylpyrrolidine-3-carboxylic acid
CID 63379392
(3R,4S)-1-tert-butyl-4-pyridin-2-yl-3-(2,2,5,5-tetramethyl-1,2,5-azadisilolidin-1-yl)azetidin-2-one
CID 15084846
(R)-2-methyl-N-[(5-pyridin-2-ylthiophen-2-yl)methylidene]propane-2-sulfinamide
CID 123911781
tert-butyl(pyridin-2-yl)tin
CID 91871108
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl (2S,3R)-1-benzyl-3-pyridin-2-ylaziridine-2-carboxylate
CID 10804908
5,7-dimethyl-2-pyridin-2-yl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 5298472

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-1-[(R)-tert-butylsulfinyl]-3-ethenylaziridin-2-yl]pyridine?
The IUPAC name of 2-[(2R,3S)-1-[(R)-tert-butylsulfinyl]-3-ethenylaziridin-2-yl]pyridine (CID 11288167) is 2-[(2R,3S)-1-[(R)-tert-butylsulfinyl]-3-ethenylaziridin-2-yl]pyridine.
What is the SMILES notation for 2-[(2R,3S)-1-[(R)-tert-butylsulfinyl]-3-ethenylaziridin-2-yl]pyridine?
The canonical SMILES for 2-[(2R,3S)-1-[(R)-tert-butylsulfinyl]-3-ethenylaziridin-2-yl]pyridine is C=C[C@H]1[C@H](c2ccccn2)N1[S@](=O)C(C)(C)C.
What is the InChIKey of 2-[(2R,3S)-1-[(R)-tert-butylsulfinyl]-3-ethenylaziridin-2-yl]pyridine?
The InChIKey is QTSJJEPFGGXYTO-JEAGBWRXSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-5-11-12(10-8-6-7-9-14-10)15(11)17(16)13(2,3)4/h5-9,11-12H,1H2,2-4H3/t11-,12-,15?,17+/m0/s1.
What are the key properties of 2-[(2R,3S)-1-[(R)-tert-butylsulfinyl]-3-ethenylaziridin-2-yl]pyridine?
2-[(2R,3S)-1-[(R)-tert-butylsulfinyl]-3-ethenylaziridin-2-yl]pyridine has a molecular weight of 250.37 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-1-[(R)-tert-butylsulfinyl]-3-ethenylaziridin-2-yl]pyridine is sourced from PubChem (CID 11288167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).