2-[(2R,3R)-3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanol

C13H19NO3S — CID 102091018

IUPAC2-[(2R,3R)-3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanol
SMILESCC[C@@H]1[C@@H](CCO)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H19NO3S/c1-3-12-13(8-9-15)14(12)18(16,17)11-6-4-10(2)5-7-11/h4-7,12-13,15H,3,8-9H2,1-2H3/t12-,13-,14?/m1/s1
InChIKeyHMUYNCZPPZHPNI-ZFXTZCCVSA-N
MW269.37 g/mol
LogP1.53
Rot. Bonds5

About 2-[(2R,3R)-3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanol

2-[(2R,3R)-3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanol (PubChem CID 102091018) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[(2R,3R)-3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2R,3R)-3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanol
PubChem CID102091018
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name2-[(2R,3R)-3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanol
SMILESCC[C@@H]1[C@@H](CCO)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H19NO3S/c1-3-12-13(8-9-15)14(12)18(16,17)11-6-4-10(2)5-7-11/h4-7,12-13,15H,3,8-9H2,1-2H3/t12-,13-,14?/m1/s1
InChIKeyHMUYNCZPPZHPNI-ZFXTZCCVSA-N
XLogP1.53
TPSA57.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.53
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

(2R,3R)-1-(4-methylphenyl)sulfonyl-2,3-dipropylaziridine
CID 127259597
[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methanol
CID 11334708
(2R,3R)-1-(benzenesulfonyl)-2,3-diethylaziridine
CID 165347301
[3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 134883970
(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-propylaziridine
CID 7173720
[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyethyl)aziridin-2-yl]methanol
CID 102469621
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
(2S,3R)-2-diethoxyphosphoryl-3-ethyl-1-(4-methylphenyl)sulfonylaziridine
CID 15473727
3-ethyl-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one
CID 19893286
2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 102077480
(2R,3S,4R,5S)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-3-carboxylic acid
CID 59234815

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R)-3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanol?
The IUPAC name of 2-[(2R,3R)-3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanol (CID 102091018) is 2-[(2R,3R)-3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanol.
What is the SMILES notation for 2-[(2R,3R)-3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanol?
The canonical SMILES for 2-[(2R,3R)-3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanol is CC[C@@H]1[C@@H](CCO)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(2R,3R)-3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanol?
The InChIKey is HMUYNCZPPZHPNI-ZFXTZCCVSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-3-12-13(8-9-15)14(12)18(16,17)11-6-4-10(2)5-7-11/h4-7,12-13,15H,3,8-9H2,1-2H3/t12-,13-,14?/m1/s1.
What are the key properties of 2-[(2R,3R)-3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanol?
2-[(2R,3R)-3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanol has a molecular weight of 269.37 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R)-3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanol is sourced from PubChem (CID 102091018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).