[(2S,3R)-3-butyl-2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol

C15H23NO3S — CID 102507295

IUPAC[(2S,3R)-3-butyl-2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
SMILESCCCC[C@H]1N(S(=O)(=O)c2ccc(C)cc2)[C@]1(C)CO
InChIInChI=1S/C15H23NO3S/c1-4-5-6-14-15(3,11-17)16(14)20(18,19)13-9-7-12(2)8-10-13/h7-10,14,17H,4-6,11H2,1-3H3/t14-,15-,16?/m1/s1
InChIKeyGHQCOFXHUTWPFX-YGFGXBMJSA-N
MW297.42 g/mol
LogP2.31
Rot. Bonds6

About [(2S,3R)-3-butyl-2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol

[(2S,3R)-3-butyl-2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol (PubChem CID 102507295) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is [(2S,3R)-3-butyl-2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3R)-3-butyl-2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
PubChem CID102507295
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name[(2S,3R)-3-butyl-2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
SMILESCCCC[C@H]1N(S(=O)(=O)c2ccc(C)cc2)[C@]1(C)CO
InChIInChI=1S/C15H23NO3S/c1-4-5-6-14-15(3,11-17)16(14)20(18,19)13-9-7-12(2)8-10-13/h7-10,14,17H,4-6,11H2,1-3H3/t14-,15-,16?/m1/s1
InChIKeyGHQCOFXHUTWPFX-YGFGXBMJSA-N
XLogP2.31
TPSA57.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4,4-dimethyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]ethane-1,2-diol
CID 10756585
[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methanol
CID 11334708
(2S,3S)-2-(hydroxymethyl)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 10685556
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
(2R,3R)-1-(4-methylphenyl)sulfonyl-2,3-dipropylaziridine
CID 127259597
(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088
(2R,3S)-2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 15418142
3-ethyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile
CID 134896823
(1R,5R)-1-methyl-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane
CID 125495258
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-butyl-2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol?
The IUPAC name of [(2S,3R)-3-butyl-2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol (CID 102507295) is [(2S,3R)-3-butyl-2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol.
What is the SMILES notation for [(2S,3R)-3-butyl-2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol?
The canonical SMILES for [(2S,3R)-3-butyl-2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol is CCCC[C@H]1N(S(=O)(=O)c2ccc(C)cc2)[C@]1(C)CO.
What is the InChIKey of [(2S,3R)-3-butyl-2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol?
The InChIKey is GHQCOFXHUTWPFX-YGFGXBMJSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-4-5-6-14-15(3,11-17)16(14)20(18,19)13-9-7-12(2)8-10-13/h7-10,14,17H,4-6,11H2,1-3H3/t14-,15-,16?/m1/s1.
What are the key properties of [(2S,3R)-3-butyl-2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol?
[(2S,3R)-3-butyl-2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol has a molecular weight of 297.42 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-butyl-2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol is sourced from PubChem (CID 102507295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).