2-hex-1-ynyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine

C16H21NO2S — CID 164687163

IUPAC2-hex-1-ynyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine
SMILESCCCCC#CC1(C)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO2S/c1-4-5-6-7-12-16(3)13-17(16)20(18,19)15-10-8-14(2)9-11-15/h8-11H,4-6,13H2,1-3H3
InChIKeyKQRJABILOXNDFF-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.95
Rot. Bonds4

About 2-hex-1-ynyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine

2-hex-1-ynyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine (PubChem CID 164687163) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 2-hex-1-ynyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine.

Molecular Properties

Compound Name2-hex-1-ynyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine
PubChem CID164687163
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name2-hex-1-ynyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine
SMILESCCCCC#CC1(C)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO2S/c1-4-5-6-7-12-16(3)13-17(16)20(18,19)15-10-8-14(2)9-11-15/h8-11H,4-6,13H2,1-3H3
InChIKeyKQRJABILOXNDFF-UHFFFAOYSA-N
XLogP2.95
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-6-pentyl-3-azabicyclo[4.1.0]heptan-5-one
CID 122233236
1-[2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanone
CID 134896821
2,2,5,5-tetramethyl-1-(4-methylphenyl)sulfonylpiperazine
CID 82251742
[(2S,3R)-3-butyl-2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 102507295
1-methyl-4-undec-2-ynylsulfonylbenzene
CID 14709873
1-[1-(4-methylphenyl)sulfonylazetidin-2-yl]non-2-yn-1-one
CID 122373239
4-methyl-N-oct-1-ynylbenzenesulfonamide
CID 102177713
1,6-dimethyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane
CID 90482026
1-(4-butylphenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377884
(2R,3R)-2-hex-1-ynyl-1-(4-methylphenyl)sulfonyl-3-(1-methylsulfanylethenyl)pyrrolidine
CID 10981727
9-butyl-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]non-8-ene
CID 101421703
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122

Frequently Asked Questions

What is the IUPAC name of 2-hex-1-ynyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine?
The IUPAC name of 2-hex-1-ynyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine (CID 164687163) is 2-hex-1-ynyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine.
What is the SMILES notation for 2-hex-1-ynyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine?
The canonical SMILES for 2-hex-1-ynyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine is CCCCC#CC1(C)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-hex-1-ynyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine?
The InChIKey is KQRJABILOXNDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-4-5-6-7-12-16(3)13-17(16)20(18,19)15-10-8-14(2)9-11-15/h8-11H,4-6,13H2,1-3H3.
What are the key properties of 2-hex-1-ynyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine?
2-hex-1-ynyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine has a molecular weight of 291.42 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-1-ynyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine is sourced from PubChem (CID 164687163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).