1-methylsulfonyl-3,4-didehydro-2,5-dihydropyrrole

C5H7NO2S — CID 90985025

IUPAC1-methylsulfonyl-3,4-didehydro-2,5-dihydropyrrole
SMILESCS(=O)(=O)N1CC#CC1
InChIInChI=1S/C5H7NO2S/c1-9(7,8)6-4-2-3-5-6/h4-5H2,1H3
InChIKeyOEOAPBDNULIJMX-UHFFFAOYSA-N
MW145.18 g/mol
LogP-0.74
Rot. Bonds1

About 1-methylsulfonyl-3,4-didehydro-2,5-dihydropyrrole

1-methylsulfonyl-3,4-didehydro-2,5-dihydropyrrole (PubChem CID 90985025) has the molecular formula C5H7NO2S and a molecular weight of 145.18 g/mol. Its IUPAC name is 1-methylsulfonyl-3,4-didehydro-2,5-dihydropyrrole.

Molecular Properties

Compound Name1-methylsulfonyl-3,4-didehydro-2,5-dihydropyrrole
PubChem CID90985025
Molecular FormulaC5H7NO2S
Molecular Weight145.18 g/mol
Exact Mass145.02
IUPAC Name1-methylsulfonyl-3,4-didehydro-2,5-dihydropyrrole
SMILESCS(=O)(=O)N1CC#CC1
InChIInChI=1S/C5H7NO2S/c1-9(7,8)6-4-2-3-5-6/h4-5H2,1H3
InChIKeyOEOAPBDNULIJMX-UHFFFAOYSA-N
XLogP-0.74
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.18
LogP ≤ 5-0.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-3,4-didehydro-2,5-dihydropyrrole?
The IUPAC name of 1-methylsulfonyl-3,4-didehydro-2,5-dihydropyrrole (CID 90985025) is 1-methylsulfonyl-3,4-didehydro-2,5-dihydropyrrole.
What is the SMILES notation for 1-methylsulfonyl-3,4-didehydro-2,5-dihydropyrrole?
The canonical SMILES for 1-methylsulfonyl-3,4-didehydro-2,5-dihydropyrrole is CS(=O)(=O)N1CC#CC1.
What is the InChIKey of 1-methylsulfonyl-3,4-didehydro-2,5-dihydropyrrole?
The InChIKey is OEOAPBDNULIJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2S/c1-9(7,8)6-4-2-3-5-6/h4-5H2,1H3.
What are the key properties of 1-methylsulfonyl-3,4-didehydro-2,5-dihydropyrrole?
1-methylsulfonyl-3,4-didehydro-2,5-dihydropyrrole has a molecular weight of 145.18 g/mol, XLogP of -0.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-3,4-didehydro-2,5-dihydropyrrole is sourced from PubChem (CID 90985025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).