[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methanol

C13H19NO3S — CID 11334708

IUPAC[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methanol
SMILESCCC[C@H]1[C@@H](CO)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H19NO3S/c1-3-4-12-13(9-15)14(12)18(16,17)11-7-5-10(2)6-8-11/h5-8,12-13,15H,3-4,9H2,1-2H3/t12-,13+,14?/m0/s1
InChIKeyJNJMLZMGCCYXMG-WLDKUNSKSA-N
MW269.37 g/mol
LogP1.53
Rot. Bonds5

About [(2S,3S)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methanol

[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methanol (PubChem CID 11334708) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is [(2S,3S)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methanol
PubChem CID11334708
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methanol
SMILESCCC[C@H]1[C@@H](CO)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H19NO3S/c1-3-4-12-13(9-15)14(12)18(16,17)11-7-5-10(2)6-8-11/h5-8,12-13,15H,3-4,9H2,1-2H3/t12-,13+,14?/m0/s1
InChIKeyJNJMLZMGCCYXMG-WLDKUNSKSA-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
2-[(2R,3R)-3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanol
CID 102091018
(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
tert-butyl-dimethyl-[[1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methoxy]silane
CID 11269094
(2S,3R)-N,N-dimethoxy-1-(4-methylphenyl)sulfonyl-3-propylaziridine-2-carboxamide
CID 11221560
(4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-4,5-dipropylimidazolidin-2-one
CID 162400217
ethyl (E)-3-[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]prop-2-enoate
CID 102342020
[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 59051238
methyl (2S,4R,5S)-4-iodo-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-2-carboxylate
CID 15408066
[(2S,3S)-3-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 102101105
3-ethyl-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one
CID 19893286

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methanol?
The IUPAC name of [(2S,3S)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methanol (CID 11334708) is [(2S,3S)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methanol.
What is the SMILES notation for [(2S,3S)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methanol?
The canonical SMILES for [(2S,3S)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methanol is CCC[C@H]1[C@@H](CO)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S,3S)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methanol?
The InChIKey is JNJMLZMGCCYXMG-WLDKUNSKSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-3-4-12-13(9-15)14(12)18(16,17)11-7-5-10(2)6-8-11/h5-8,12-13,15H,3-4,9H2,1-2H3/t12-,13+,14?/m0/s1.
What are the key properties of [(2S,3S)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methanol?
[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methanol 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 [(2S,3S)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methanol is sourced from PubChem (CID 11334708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).