2-(3-iodopropyl)-1-(4-methylphenyl)sulfonylaziridine

C12H16INO2S — CID 101168163

IUPAC2-(3-iodopropyl)-1-(4-methylphenyl)sulfonylaziridine
SMILESCc1ccc(S(=O)(=O)N2CC2CCCI)cc1
InChIInChI=1S/C12H16INO2S/c1-10-4-6-12(7-5-10)17(15,16)14-9-11(14)3-2-8-13/h4-7,11H,2-3,8-9H2,1H3
InChIKeyMSQCNPUKZJUAOS-UHFFFAOYSA-N
MW365.24 g/mol
LogP2.58
Rot. Bonds5

About 2-(3-iodopropyl)-1-(4-methylphenyl)sulfonylaziridine

2-(3-iodopropyl)-1-(4-methylphenyl)sulfonylaziridine (PubChem CID 101168163) has the molecular formula C12H16INO2S and a molecular weight of 365.24 g/mol. Its IUPAC name is 2-(3-iodopropyl)-1-(4-methylphenyl)sulfonylaziridine.

Molecular Properties

Compound Name2-(3-iodopropyl)-1-(4-methylphenyl)sulfonylaziridine
PubChem CID101168163
Molecular FormulaC12H16INO2S
Molecular Weight365.24 g/mol
Exact Mass364.99
IUPAC Name2-(3-iodopropyl)-1-(4-methylphenyl)sulfonylaziridine
SMILESCc1ccc(S(=O)(=O)N2CC2CCCI)cc1
InChIInChI=1S/C12H16INO2S/c1-10-4-6-12(7-5-10)17(15,16)14-9-11(14)3-2-8-13/h4-7,11H,2-3,8-9H2,1H3
InChIKeyMSQCNPUKZJUAOS-UHFFFAOYSA-N
XLogP2.58
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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

(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
(2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine
CID 102594700
2-butyl-1-(4-methylphenyl)sulfonylaziridine;hex-1-ene
CID 157340233
1-[4-[3-[1-(4-methylphenyl)sulfonylaziridin-2-yl]propyl]phenyl]ethanone
CID 11256852
(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine
CID 162409644
ethyl (Z)-6-[1-(4-methylphenyl)sulfonylaziridin-2-yl]hex-2-enoate
CID 11290674
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088
(2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 15038479
(2R)-2-[(2S)-butan-2-yl]-1-(4-methylphenyl)sulfonylaziridine
CID 59088200

Frequently Asked Questions

What is the IUPAC name of 2-(3-iodopropyl)-1-(4-methylphenyl)sulfonylaziridine?
The IUPAC name of 2-(3-iodopropyl)-1-(4-methylphenyl)sulfonylaziridine (CID 101168163) is 2-(3-iodopropyl)-1-(4-methylphenyl)sulfonylaziridine.
What is the SMILES notation for 2-(3-iodopropyl)-1-(4-methylphenyl)sulfonylaziridine?
The canonical SMILES for 2-(3-iodopropyl)-1-(4-methylphenyl)sulfonylaziridine is Cc1ccc(S(=O)(=O)N2CC2CCCI)cc1.
What is the InChIKey of 2-(3-iodopropyl)-1-(4-methylphenyl)sulfonylaziridine?
The InChIKey is MSQCNPUKZJUAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16INO2S/c1-10-4-6-12(7-5-10)17(15,16)14-9-11(14)3-2-8-13/h4-7,11H,2-3,8-9H2,1H3.
What are the key properties of 2-(3-iodopropyl)-1-(4-methylphenyl)sulfonylaziridine?
2-(3-iodopropyl)-1-(4-methylphenyl)sulfonylaziridine has a molecular weight of 365.24 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodopropyl)-1-(4-methylphenyl)sulfonylaziridine is sourced from PubChem (CID 101168163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).