(2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine

C13H17NO2S — CID 102594700

IUPAC(2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine
SMILESC=CCC[C@@H]1CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17NO2S/c1-3-4-5-12-10-14(12)17(15,16)13-8-6-11(2)7-9-13/h3,6-9,12H,1,4-5,10H2,2H3/t12-,14?/m1/s1
InChIKeyYFFHJCIAECCHME-PUODRLBUSA-N
MW251.35 g/mol
LogP2.33
Rot. Bonds5

About (2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine

(2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine (PubChem CID 102594700) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is (2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine.

Molecular Properties

Compound Name(2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine
PubChem CID102594700
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name(2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine
SMILESC=CCC[C@@H]1CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17NO2S/c1-3-4-5-12-10-14(12)17(15,16)13-8-6-11(2)7-9-13/h3,6-9,12H,1,4-5,10H2,2H3/t12-,14?/m1/s1
InChIKeyYFFHJCIAECCHME-PUODRLBUSA-N
XLogP2.33
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.33
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-butyl-1-(4-methylphenyl)sulfonylaziridine;hex-1-ene
CID 157340233
[(3S,5S)-5-but-3-enyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 102055849
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
2-(3-iodopropyl)-1-(4-methylphenyl)sulfonylaziridine
CID 101168163
(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine
CID 162409644
(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
(5S)-5-but-3-enyl-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 134600463
4-ethenyl-2-hex-5-enyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 102462603
(2S)-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine
CID 101399954
ethyl (Z)-6-[1-(4-methylphenyl)sulfonylaziridin-2-yl]hex-2-enoate
CID 11290674
(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-propan-2-ylazetidine
CID 134927481

Frequently Asked Questions

What is the IUPAC name of (2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine?
The IUPAC name of (2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine (CID 102594700) is (2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine.
What is the SMILES notation for (2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine?
The canonical SMILES for (2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine is C=CCC[C@@H]1CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine?
The InChIKey is YFFHJCIAECCHME-PUODRLBUSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-3-4-5-12-10-14(12)17(15,16)13-8-6-11(2)7-9-13/h3,6-9,12H,1,4-5,10H2,2H3/t12-,14?/m1/s1.
What are the key properties of (2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine?
(2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine has a molecular weight of 251.35 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine is sourced from PubChem (CID 102594700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).