1-(4-methylphenyl)sulfonyl-2-propan-2-ylideneazetidine

C13H17NO2S — CID 101424960

IUPAC1-(4-methylphenyl)sulfonyl-2-propan-2-ylideneazetidine
SMILESCC(C)=C1CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17NO2S/c1-10(2)13-8-9-14(13)17(15,16)12-6-4-11(3)5-7-12/h4-7H,8-9H2,1-3H3
InChIKeyZNMJPRCKEOBVDQ-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.68
Rot. Bonds2

About 1-(4-methylphenyl)sulfonyl-2-propan-2-ylideneazetidine

1-(4-methylphenyl)sulfonyl-2-propan-2-ylideneazetidine (PubChem CID 101424960) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-2-propan-2-ylideneazetidine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-2-propan-2-ylideneazetidine
PubChem CID101424960
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name1-(4-methylphenyl)sulfonyl-2-propan-2-ylideneazetidine
SMILESCC(C)=C1CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17NO2S/c1-10(2)13-8-9-14(13)17(15,16)12-6-4-11(3)5-7-12/h4-7H,8-9H2,1-3H3
InChIKeyZNMJPRCKEOBVDQ-UHFFFAOYSA-N
XLogP2.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-b]pyridine
CID 101444934
3-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 10956008
4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyridin-6-one
CID 164898045
1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-5-ol
CID 10779793
trimethyl-[(E)-[3-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-ylidene]methyl]silane
CID 102434471
2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one
CID 11472135
(2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine
CID 12599640
1-(4-methylphenyl)sulfonyl-4-thiophen-2-yl-2,3-dihydropyridin-6-one
CID 164898018
1-(4-methylphenyl)sulfonyl-4-trimethylsilyl-2,3-dihydrocyclopenta[b]pyrrol-5-one
CID 101058095
4-(4-methylphenyl)sulfonylthiomorpholine
CID 4068383
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
4-cyclopropylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 121187247

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-2-propan-2-ylideneazetidine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-2-propan-2-ylideneazetidine (CID 101424960) is 1-(4-methylphenyl)sulfonyl-2-propan-2-ylideneazetidine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-2-propan-2-ylideneazetidine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-2-propan-2-ylideneazetidine is CC(C)=C1CCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-2-propan-2-ylideneazetidine?
The InChIKey is ZNMJPRCKEOBVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-10(2)13-8-9-14(13)17(15,16)12-6-4-11(3)5-7-12/h4-7H,8-9H2,1-3H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-2-propan-2-ylideneazetidine?
1-(4-methylphenyl)sulfonyl-2-propan-2-ylideneazetidine has a molecular weight of 251.35 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-2-propan-2-ylideneazetidine is sourced from PubChem (CID 101424960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).