1-ethylsulfonyl-3-methyl-2,5-dihydropyrrole

C7H13NO2S — CID 153379905

IUPAC1-ethylsulfonyl-3-methyl-2,5-dihydropyrrole
SMILESCCS(=O)(=O)N1CC=C(C)C1
InChIInChI=1S/C7H13NO2S/c1-3-11(9,10)8-5-4-7(2)6-8/h4H,3,5-6H2,1-2H3
InChIKeyGJXGMJCGQBZAAX-UHFFFAOYSA-N
MW175.25 g/mol
LogP0.60
Rot. Bonds2

About 1-ethylsulfonyl-3-methyl-2,5-dihydropyrrole

1-ethylsulfonyl-3-methyl-2,5-dihydropyrrole (PubChem CID 153379905) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 1-ethylsulfonyl-3-methyl-2,5-dihydropyrrole.

Molecular Properties

Compound Name1-ethylsulfonyl-3-methyl-2,5-dihydropyrrole
PubChem CID153379905
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name1-ethylsulfonyl-3-methyl-2,5-dihydropyrrole
SMILESCCS(=O)(=O)N1CC=C(C)C1
InChIInChI=1S/C7H13NO2S/c1-3-11(9,10)8-5-4-7(2)6-8/h4H,3,5-6H2,1-2H3
InChIKeyGJXGMJCGQBZAAX-UHFFFAOYSA-N
XLogP0.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-butylsulfonyl-4-methyl-3,6-dihydro-2H-pyridine
CID 71263341
2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]ethanol
CID 114411516
N-[2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]ethyl]propan-1-amine
CID 114414310
N-methyl-2-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]ethanamine
CID 106315322
3-ethyl-1-methylsulfonyl-2,5-dihydropyrrole
CID 130219526
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
N-[[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]phenyl]methyl]ethanamine
CID 106317265
4-methyl-1-[3-(trifluoromethylsulfonyl)propylsulfonyl]-3,6-dihydro-2H-pyridine
CID 136559716
ethane;4-methyl-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine
CID 144801740
1-cyclopropylsulfonyl-4-methyl-3,6-dihydro-2H-pyridine;ethane
CID 144802262
4-methyl-1-(pyrrolidin-2-ylmethylsulfonyl)-3,6-dihydro-2H-pyridine
CID 114411279
N-[[3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]phenyl]methyl]ethanamine
CID 106317290

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-3-methyl-2,5-dihydropyrrole?
The IUPAC name of 1-ethylsulfonyl-3-methyl-2,5-dihydropyrrole (CID 153379905) is 1-ethylsulfonyl-3-methyl-2,5-dihydropyrrole.
What is the SMILES notation for 1-ethylsulfonyl-3-methyl-2,5-dihydropyrrole?
The canonical SMILES for 1-ethylsulfonyl-3-methyl-2,5-dihydropyrrole is CCS(=O)(=O)N1CC=C(C)C1.
What is the InChIKey of 1-ethylsulfonyl-3-methyl-2,5-dihydropyrrole?
The InChIKey is GJXGMJCGQBZAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-3-11(9,10)8-5-4-7(2)6-8/h4H,3,5-6H2,1-2H3.
What are the key properties of 1-ethylsulfonyl-3-methyl-2,5-dihydropyrrole?
1-ethylsulfonyl-3-methyl-2,5-dihydropyrrole has a molecular weight of 175.25 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-3-methyl-2,5-dihydropyrrole is sourced from PubChem (CID 153379905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).