1-[4-(4-sulfanylbut-1-enyl)phenyl]pyrrole-2,5-dione

C14H13NO2S — CID 170479284

IUPAC1-[4-(4-sulfanylbut-1-enyl)phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc(C=CCCS)cc1
InChIInChI=1S/C14H13NO2S/c16-13-8-9-14(17)15(13)12-6-4-11(5-7-12)3-1-2-10-18/h1,3-9,18H,2,10H2
InChIKeyWEDADLQMYDWNJP-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.45
Rot. Bonds4

About 1-[4-(4-sulfanylbut-1-enyl)phenyl]pyrrole-2,5-dione

1-[4-(4-sulfanylbut-1-enyl)phenyl]pyrrole-2,5-dione (PubChem CID 170479284) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 1-[4-(4-sulfanylbut-1-enyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-(4-sulfanylbut-1-enyl)phenyl]pyrrole-2,5-dione
PubChem CID170479284
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name1-[4-(4-sulfanylbut-1-enyl)phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc(C=CCCS)cc1
InChIInChI=1S/C14H13NO2S/c16-13-8-9-14(17)15(13)12-6-4-11(5-7-12)3-1-2-10-18/h1,3-9,18H,2,10H2
InChIKeyWEDADLQMYDWNJP-UHFFFAOYSA-N
XLogP2.45
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,1'-(Methylenedi-p-phenylene)bismaleimide
CID 83648
N-(4-Methylphenyl)maleimide
CID 15399
1H-Pyrrole-2,5-dione, 1,1'-(4-methyl-1,3-phenylene)bis-
CID 80893
N-2-Tolylmaleimide
CID 19989
N-(4-Methylphenyl)succinimide
CID 75335
1-(2,6-Dimethylphenyl)pyrrole-2,5-dione
CID 236791
Thioglycolic acid o-toluidide
CID 37364
1-(1,1'-Biphenyl)-4-yl-1H-pyrrole-2,5-dione
CID 42797
N-(4-Ethylphenyl)maleimide
CID 522624
N-(2,4-Xylyl)maleimide
CID 699498
N-(2-Ethylphenyl)maleimide
CID 704937
5-{[4-(Dimethylamino)phenyl]methylene}-1,3-thiazolidine-2,4-dione
CID 1641793

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-sulfanylbut-1-enyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-(4-sulfanylbut-1-enyl)phenyl]pyrrole-2,5-dione (CID 170479284) is 1-[4-(4-sulfanylbut-1-enyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-(4-sulfanylbut-1-enyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-(4-sulfanylbut-1-enyl)phenyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1c1ccc(C=CCCS)cc1.
What is the InChIKey of 1-[4-(4-sulfanylbut-1-enyl)phenyl]pyrrole-2,5-dione?
The InChIKey is WEDADLQMYDWNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c16-13-8-9-14(17)15(13)12-6-4-11(5-7-12)3-1-2-10-18/h1,3-9,18H,2,10H2.
What are the key properties of 1-[4-(4-sulfanylbut-1-enyl)phenyl]pyrrole-2,5-dione?
1-[4-(4-sulfanylbut-1-enyl)phenyl]pyrrole-2,5-dione has a molecular weight of 259.33 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-sulfanylbut-1-enyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 170479284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).