1-(3-tert-butylphenyl)sulfonylaziridine

C12H17NO2S — CID 89308656

IUPAC1-(3-tert-butylphenyl)sulfonylaziridine
SMILESCC(C)(C)c1cccc(S(=O)(=O)N2CC2)c1
InChIInChI=1S/C12H17NO2S/c1-12(2,3)10-5-4-6-11(9-10)16(14,15)13-7-8-13/h4-6,9H,7-8H2,1-3H3
InChIKeyOYGLJNHPLSYJMJ-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.99
Rot. Bonds2

About 1-(3-tert-butylphenyl)sulfonylaziridine

1-(3-tert-butylphenyl)sulfonylaziridine (PubChem CID 89308656) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 1-(3-tert-butylphenyl)sulfonylaziridine.

Molecular Properties

Compound Name1-(3-tert-butylphenyl)sulfonylaziridine
PubChem CID89308656
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name1-(3-tert-butylphenyl)sulfonylaziridine
SMILESCC(C)(C)c1cccc(S(=O)(=O)N2CC2)c1
InChIInChI=1S/C12H17NO2S/c1-12(2,3)10-5-4-6-11(9-10)16(14,15)13-7-8-13/h4-6,9H,7-8H2,1-3H3
InChIKeyOYGLJNHPLSYJMJ-UHFFFAOYSA-N
XLogP1.99
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906
1-(2,6-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3701613
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 10709847
4-cyclopropylidene-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 121187233
3-tert-butylbenzenesulfonate
CID 22438691
1-(3-methylbut-2-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 8689327
1-(2,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 5006087
1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 37479505
1-[(1R)-1-phenylethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 30493587
tert-butyl 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetate
CID 8689315
1-(6-methyl-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3836694
sodium 3-tert-butylbenzenesulfonate
CID 176759035

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylphenyl)sulfonylaziridine?
The IUPAC name of 1-(3-tert-butylphenyl)sulfonylaziridine (CID 89308656) is 1-(3-tert-butylphenyl)sulfonylaziridine.
What is the SMILES notation for 1-(3-tert-butylphenyl)sulfonylaziridine?
The canonical SMILES for 1-(3-tert-butylphenyl)sulfonylaziridine is CC(C)(C)c1cccc(S(=O)(=O)N2CC2)c1.
What is the InChIKey of 1-(3-tert-butylphenyl)sulfonylaziridine?
The InChIKey is OYGLJNHPLSYJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-12(2,3)10-5-4-6-11(9-10)16(14,15)13-7-8-13/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 1-(3-tert-butylphenyl)sulfonylaziridine?
1-(3-tert-butylphenyl)sulfonylaziridine has a molecular weight of 239.34 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylphenyl)sulfonylaziridine is sourced from PubChem (CID 89308656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).