2-(2-iodopropan-2-yl)-1-(4-methylphenyl)sulfonylaziridine

C12H16INO2S — CID 10690177

IUPAC2-(2-iodopropan-2-yl)-1-(4-methylphenyl)sulfonylaziridine
SMILESCc1ccc(S(=O)(=O)N2CC2C(C)(C)I)cc1
InChIInChI=1S/C12H16INO2S/c1-9-4-6-10(7-5-9)17(15,16)14-8-11(14)12(2,3)13/h4-7,11H,8H2,1-3H3
InChIKeyRALSGGPJUUBSEM-UHFFFAOYSA-N
MW365.24 g/mol
LogP2.58
Rot. Bonds3

About 2-(2-iodopropan-2-yl)-1-(4-methylphenyl)sulfonylaziridine

2-(2-iodopropan-2-yl)-1-(4-methylphenyl)sulfonylaziridine (PubChem CID 10690177) has the molecular formula C12H16INO2S and a molecular weight of 365.24 g/mol. Its IUPAC name is 2-(2-iodopropan-2-yl)-1-(4-methylphenyl)sulfonylaziridine.

Molecular Properties

Compound Name2-(2-iodopropan-2-yl)-1-(4-methylphenyl)sulfonylaziridine
PubChem CID10690177
Molecular FormulaC12H16INO2S
Molecular Weight365.24 g/mol
Exact Mass364.99
IUPAC Name2-(2-iodopropan-2-yl)-1-(4-methylphenyl)sulfonylaziridine
SMILESCc1ccc(S(=O)(=O)N2CC2C(C)(C)I)cc1
InChIInChI=1S/C12H16INO2S/c1-9-4-6-10(7-5-9)17(15,16)14-8-11(14)12(2,3)13/h4-7,11H,8H2,1-3H3
InChIKeyRALSGGPJUUBSEM-UHFFFAOYSA-N
XLogP2.58
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.24
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine
CID 11448470
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226
1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile
CID 10799049
2-(3-iodopropyl)-1-(4-methylphenyl)sulfonylaziridine
CID 101168163
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
1-(4-methylphenyl)sulfonyl-2-(1,1,1-trifluoropropan-2-yl)aziridine
CID 155605857
(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine
CID 162409644
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
(4aS,8aS)-5,8-bis-(4-methylphenyl)sulfonyl-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b]pyrazine
CID 6979389
(2R)-2-(4-bromophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 7360494
(2R)-2-[(2S)-butan-2-yl]-1-(4-methylphenyl)sulfonylaziridine
CID 59088200

Frequently Asked Questions

What is the IUPAC name of 2-(2-iodopropan-2-yl)-1-(4-methylphenyl)sulfonylaziridine?
The IUPAC name of 2-(2-iodopropan-2-yl)-1-(4-methylphenyl)sulfonylaziridine (CID 10690177) is 2-(2-iodopropan-2-yl)-1-(4-methylphenyl)sulfonylaziridine.
What is the SMILES notation for 2-(2-iodopropan-2-yl)-1-(4-methylphenyl)sulfonylaziridine?
The canonical SMILES for 2-(2-iodopropan-2-yl)-1-(4-methylphenyl)sulfonylaziridine is Cc1ccc(S(=O)(=O)N2CC2C(C)(C)I)cc1.
What is the InChIKey of 2-(2-iodopropan-2-yl)-1-(4-methylphenyl)sulfonylaziridine?
The InChIKey is RALSGGPJUUBSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16INO2S/c1-9-4-6-10(7-5-9)17(15,16)14-8-11(14)12(2,3)13/h4-7,11H,8H2,1-3H3.
What are the key properties of 2-(2-iodopropan-2-yl)-1-(4-methylphenyl)sulfonylaziridine?
2-(2-iodopropan-2-yl)-1-(4-methylphenyl)sulfonylaziridine has a molecular weight of 365.24 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodopropan-2-yl)-1-(4-methylphenyl)sulfonylaziridine is sourced from PubChem (CID 10690177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).