1-pentylsulfonyl-2,5-dihydropyrrole

C9H17NO2S — CID 67897710

IUPAC1-pentylsulfonyl-2,5-dihydropyrrole
SMILESCCCCCS(=O)(=O)N1CC=CC1
InChIInChI=1S/C9H17NO2S/c1-2-3-6-9-13(11,12)10-7-4-5-8-10/h4-5H,2-3,6-9H2,1H3
InChIKeyJPJPVEAFALCDKX-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.38
Rot. Bonds5

About 1-pentylsulfonyl-2,5-dihydropyrrole

1-pentylsulfonyl-2,5-dihydropyrrole (PubChem CID 67897710) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 1-pentylsulfonyl-2,5-dihydropyrrole.

Molecular Properties

Compound Name1-pentylsulfonyl-2,5-dihydropyrrole
PubChem CID67897710
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name1-pentylsulfonyl-2,5-dihydropyrrole
SMILESCCCCCS(=O)(=O)N1CC=CC1
InChIInChI=1S/C9H17NO2S/c1-2-3-6-9-13(11,12)10-7-4-5-8-10/h4-5H,2-3,6-9H2,1H3
InChIKeyJPJPVEAFALCDKX-UHFFFAOYSA-N
XLogP1.38
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pentylsulfonyl-2,5-dihydropyrrole?
The IUPAC name of 1-pentylsulfonyl-2,5-dihydropyrrole (CID 67897710) is 1-pentylsulfonyl-2,5-dihydropyrrole.
What is the SMILES notation for 1-pentylsulfonyl-2,5-dihydropyrrole?
The canonical SMILES for 1-pentylsulfonyl-2,5-dihydropyrrole is CCCCCS(=O)(=O)N1CC=CC1.
What is the InChIKey of 1-pentylsulfonyl-2,5-dihydropyrrole?
The InChIKey is JPJPVEAFALCDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-2-3-6-9-13(11,12)10-7-4-5-8-10/h4-5H,2-3,6-9H2,1H3.
What are the key properties of 1-pentylsulfonyl-2,5-dihydropyrrole?
1-pentylsulfonyl-2,5-dihydropyrrole has a molecular weight of 203.31 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentylsulfonyl-2,5-dihydropyrrole is sourced from PubChem (CID 67897710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).