2-butyl-1-(4-methylphenyl)sulfonylaziridine;hex-1-ene

C19H31NO2S — CID 157340233

IUPAC2-butyl-1-(4-methylphenyl)sulfonylaziridine;hex-1-ene
SMILESC=CCCCC.CCCCC1CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H19NO2S.C6H12/c1-3-4-5-12-10-14(12)17(15,16)13-8-6-11(2)7-9-13;1-3-5-6-4-2/h6-9,12H,3-5,10H2,1-2H3;3H,1,4-6H2,2H3
InChIKeyBGHRQVHBIRDKIM-UHFFFAOYSA-N
MW337.53 g/mol
LogP4.92
Rot. Bonds8

About 2-butyl-1-(4-methylphenyl)sulfonylaziridine;hex-1-ene

2-butyl-1-(4-methylphenyl)sulfonylaziridine;hex-1-ene (PubChem CID 157340233) has the molecular formula C19H31NO2S and a molecular weight of 337.53 g/mol. Its IUPAC name is 2-butyl-1-(4-methylphenyl)sulfonylaziridine;hex-1-ene.

Molecular Properties

Compound Name2-butyl-1-(4-methylphenyl)sulfonylaziridine;hex-1-ene
PubChem CID157340233
Molecular FormulaC19H31NO2S
Molecular Weight337.53 g/mol
Exact Mass337.21
IUPAC Name2-butyl-1-(4-methylphenyl)sulfonylaziridine;hex-1-ene
SMILESC=CCCCC.CCCCC1CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H19NO2S.C6H12/c1-3-4-5-12-10-14(12)17(15,16)13-8-6-11(2)7-9-13;1-3-5-6-4-2/h6-9,12H,3-5,10H2,1-2H3;3H,1,4-6H2,2H3
InChIKeyBGHRQVHBIRDKIM-UHFFFAOYSA-N
XLogP4.92
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.53
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine
CID 102594700
(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
2-(3-iodopropyl)-1-(4-methylphenyl)sulfonylaziridine
CID 101168163
[(3S,5S)-5-but-3-enyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 102055849
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
ethyl (Z)-6-[1-(4-methylphenyl)sulfonylaziridin-2-yl]hex-2-enoate
CID 11290674
2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088
2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-3-prop-2-enyl-2,5-dihydropyrrole
CID 11068432
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
4-ethenyl-2-hex-5-enyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 102462603
(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine
CID 162409644

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-(4-methylphenyl)sulfonylaziridine;hex-1-ene?
The IUPAC name of 2-butyl-1-(4-methylphenyl)sulfonylaziridine;hex-1-ene (CID 157340233) is 2-butyl-1-(4-methylphenyl)sulfonylaziridine;hex-1-ene.
What is the SMILES notation for 2-butyl-1-(4-methylphenyl)sulfonylaziridine;hex-1-ene?
The canonical SMILES for 2-butyl-1-(4-methylphenyl)sulfonylaziridine;hex-1-ene is C=CCCCC.CCCCC1CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-butyl-1-(4-methylphenyl)sulfonylaziridine;hex-1-ene?
The InChIKey is BGHRQVHBIRDKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S.C6H12/c1-3-4-5-12-10-14(12)17(15,16)13-8-6-11(2)7-9-13;1-3-5-6-4-2/h6-9,12H,3-5,10H2,1-2H3;3H,1,4-6H2,2H3.
What are the key properties of 2-butyl-1-(4-methylphenyl)sulfonylaziridine;hex-1-ene?
2-butyl-1-(4-methylphenyl)sulfonylaziridine;hex-1-ene has a molecular weight of 337.53 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-(4-methylphenyl)sulfonylaziridine;hex-1-ene is sourced from PubChem (CID 157340233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).