3-ethyl-1-methylsulfonyl-2,5-dihydropyrrole

C7H13NO2S — CID 130219526

IUPAC3-ethyl-1-methylsulfonyl-2,5-dihydropyrrole
SMILESCCC1=CCN(S(C)(=O)=O)C1
InChIInChI=1S/C7H13NO2S/c1-3-7-4-5-8(6-7)11(2,9)10/h4H,3,5-6H2,1-2H3
InChIKeyBORCXEIRTCGYDT-UHFFFAOYSA-N
MW175.25 g/mol
LogP0.60
Rot. Bonds2

About 3-ethyl-1-methylsulfonyl-2,5-dihydropyrrole

3-ethyl-1-methylsulfonyl-2,5-dihydropyrrole (PubChem CID 130219526) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 3-ethyl-1-methylsulfonyl-2,5-dihydropyrrole.

Molecular Properties

Compound Name3-ethyl-1-methylsulfonyl-2,5-dihydropyrrole
PubChem CID130219526
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name3-ethyl-1-methylsulfonyl-2,5-dihydropyrrole
SMILESCCC1=CCN(S(C)(=O)=O)C1
InChIInChI=1S/C7H13NO2S/c1-3-7-4-5-8(6-7)11(2,9)10/h4H,3,5-6H2,1-2H3
InChIKeyBORCXEIRTCGYDT-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-ethylsulfonyl-3-methyl-2,5-dihydropyrrole
CID 153379905
1-(benzenesulfonyl)-3-(2-phenylethyl)-2,5-dihydropyrrole
CID 58597414
1-methylsulfonyl-N-(2-pyridin-4-ylethyl)-2,5-dihydropyrrole-3-carboxamide
CID 92602637
1-methylsulfonyl-3,6-dihydro-2H-pyridine-4-carboxylic acid
CID 152661850
4-ethyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyridin-3-amine
CID 126494696
(2-methylpiperidin-1-yl)-(1-methylsulfonyl-2,5-dihydropyrrol-3-yl)methanone
CID 73440577
[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]methyl carbamate
CID 11380917
(3-methylpiperidin-1-yl)-(1-methylsulfonyl-2,5-dihydropyrrol-3-yl)methanone
CID 73440576
1-methylsulfonyl-2,6-dihydropyridine
CID 88974861
6-ethyl-4-(1-methylsulfonylpiperidin-4-yl)-7,7a-dihydro-1H-indazole
CID 145076162
N-[(1R,2R)-2-methylcyclohexyl]-1-methylsulfonyl-2,5-dihydropyrrole-3-carboxamide
CID 92583840
ethane;4-ethyl-1-methyl-3,6-dihydro-2H-pyridine
CID 144868102

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methylsulfonyl-2,5-dihydropyrrole?
The IUPAC name of 3-ethyl-1-methylsulfonyl-2,5-dihydropyrrole (CID 130219526) is 3-ethyl-1-methylsulfonyl-2,5-dihydropyrrole.
What is the SMILES notation for 3-ethyl-1-methylsulfonyl-2,5-dihydropyrrole?
The canonical SMILES for 3-ethyl-1-methylsulfonyl-2,5-dihydropyrrole is CCC1=CCN(S(C)(=O)=O)C1.
What is the InChIKey of 3-ethyl-1-methylsulfonyl-2,5-dihydropyrrole?
The InChIKey is BORCXEIRTCGYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-3-7-4-5-8(6-7)11(2,9)10/h4H,3,5-6H2,1-2H3.
What are the key properties of 3-ethyl-1-methylsulfonyl-2,5-dihydropyrrole?
3-ethyl-1-methylsulfonyl-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 3-ethyl-1-methylsulfonyl-2,5-dihydropyrrole is sourced from PubChem (CID 130219526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).