(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-propylaziridine

C13H19NO2S — CID 7173720

IUPAC(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-propylaziridine
SMILESCCC[C@H]1[C@@H](C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H19NO2S/c1-4-5-13-11(3)14(13)17(15,16)12-8-6-10(2)7-9-12/h6-9,11,13H,4-5H2,1-3H3/t11-,13+,14?/m1/s1
InChIKeyHBTPGZUELGKZHF-LXKBMQFRSA-N
MW253.37 g/mol
LogP2.56
Rot. Bonds4

About (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-propylaziridine

(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-propylaziridine (PubChem CID 7173720) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-propylaziridine.

Molecular Properties

Compound Name(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-propylaziridine
PubChem CID7173720
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-propylaziridine
SMILESCCC[C@H]1[C@@H](C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H19NO2S/c1-4-5-13-11(3)14(13)17(15,16)12-8-6-10(2)7-9-12/h6-9,11,13H,4-5H2,1-3H3/t11-,13+,14?/m1/s1
InChIKeyHBTPGZUELGKZHF-LXKBMQFRSA-N
XLogP2.56
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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
4-methyl-N-[(4-methylphenyl)-[(2S,3S)-2-methyl-3-propylaziridin-1-yl]-oxo-λ6-sulfanylidene]benzenesulfonamide
CID 101367684
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
(4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-4,5-dipropylimidazolidin-2-one
CID 162400217
(2R,5R)-2,3-dimethyl-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole
CID 100960703
(2S,3R)-N,N-dimethoxy-1-(4-methylphenyl)sulfonyl-3-propylaziridine-2-carboxamide
CID 11221560
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
tert-butyl-dimethyl-[[1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methoxy]silane
CID 11269094
2-(2,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3-propylaziridine
CID 132554336
2-[(2R,3R)-3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanol
CID 102091018
tert-butyl-dimethyl-[[(2R,3S)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]methoxy]silane
CID 10450874

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-propylaziridine?
The IUPAC name of (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-propylaziridine (CID 7173720) is (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-propylaziridine.
What is the SMILES notation for (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-propylaziridine?
The canonical SMILES for (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-propylaziridine is CCC[C@H]1[C@@H](C)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-propylaziridine?
The InChIKey is HBTPGZUELGKZHF-LXKBMQFRSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-4-5-13-11(3)14(13)17(15,16)12-8-6-10(2)7-9-12/h6-9,11,13H,4-5H2,1-3H3/t11-,13+,14?/m1/s1.
What are the key properties of (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-propylaziridine?
(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-propylaziridine has a molecular weight of 253.37 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-propylaziridine is sourced from PubChem (CID 7173720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).