1-(4-methylsulfonylbut-3-enyl)-5-sulfanylidenepyrrolidin-2-one

C9H13NO3S2 — CID 71377139

IUPAC1-(4-methylsulfonylbut-3-enyl)-5-sulfanylidenepyrrolidin-2-one
SMILESCS(=O)(=O)C=CCCN1C(=O)CCC1=S
InChIInChI=1S/C9H13NO3S2/c1-15(12,13)7-3-2-6-10-8(11)4-5-9(10)14/h3,7H,2,4-6H2,1H3
InChIKeyCJOHCCCTDDZGDI-UHFFFAOYSA-N
MW247.34 g/mol
LogP0.88
Rot. Bonds4

About 1-(4-methylsulfonylbut-3-enyl)-5-sulfanylidenepyrrolidin-2-one

1-(4-methylsulfonylbut-3-enyl)-5-sulfanylidenepyrrolidin-2-one (PubChem CID 71377139) has the molecular formula C9H13NO3S2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-(4-methylsulfonylbut-3-enyl)-5-sulfanylidenepyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-methylsulfonylbut-3-enyl)-5-sulfanylidenepyrrolidin-2-one
PubChem CID71377139
Molecular FormulaC9H13NO3S2
Molecular Weight247.34 g/mol
Exact Mass247.03
IUPAC Name1-(4-methylsulfonylbut-3-enyl)-5-sulfanylidenepyrrolidin-2-one
SMILESCS(=O)(=O)C=CCCN1C(=O)CCC1=S
InChIInChI=1S/C9H13NO3S2/c1-15(12,13)7-3-2-6-10-8(11)4-5-9(10)14/h3,7H,2,4-6H2,1H3
InChIKeyCJOHCCCTDDZGDI-UHFFFAOYSA-N
XLogP0.88
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylbut-3-enyl)-5-sulfanylidenepyrrolidin-2-one?
The IUPAC name of 1-(4-methylsulfonylbut-3-enyl)-5-sulfanylidenepyrrolidin-2-one (CID 71377139) is 1-(4-methylsulfonylbut-3-enyl)-5-sulfanylidenepyrrolidin-2-one.
What is the SMILES notation for 1-(4-methylsulfonylbut-3-enyl)-5-sulfanylidenepyrrolidin-2-one?
The canonical SMILES for 1-(4-methylsulfonylbut-3-enyl)-5-sulfanylidenepyrrolidin-2-one is CS(=O)(=O)C=CCCN1C(=O)CCC1=S.
What is the InChIKey of 1-(4-methylsulfonylbut-3-enyl)-5-sulfanylidenepyrrolidin-2-one?
The InChIKey is CJOHCCCTDDZGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S2/c1-15(12,13)7-3-2-6-10-8(11)4-5-9(10)14/h3,7H,2,4-6H2,1H3.
What are the key properties of 1-(4-methylsulfonylbut-3-enyl)-5-sulfanylidenepyrrolidin-2-one?
1-(4-methylsulfonylbut-3-enyl)-5-sulfanylidenepyrrolidin-2-one has a molecular weight of 247.34 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylbut-3-enyl)-5-sulfanylidenepyrrolidin-2-one is sourced from PubChem (CID 71377139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).