3-methylsulfanyl-4-[(E)-2-phenylethenyl]pyrrole-2,5-dione

C13H11NO2S — CID 102340053

IUPAC3-methylsulfanyl-4-[(E)-2-phenylethenyl]pyrrole-2,5-dione
SMILESCSC1=C(/C=C/c2ccccc2)C(=O)NC1=O
InChIInChI=1S/C13H11NO2S/c1-17-11-10(12(15)14-13(11)16)8-7-9-5-3-2-4-6-9/h2-8H,1H3,(H,14,15,16)/b8-7+
InChIKeyLLTRVCHUFWABCK-BQYQJAHWSA-N
MW245.30 g/mol
LogP1.97
Rot. Bonds3

About 3-methylsulfanyl-4-[(E)-2-phenylethenyl]pyrrole-2,5-dione

3-methylsulfanyl-4-[(E)-2-phenylethenyl]pyrrole-2,5-dione (PubChem CID 102340053) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is 3-methylsulfanyl-4-[(E)-2-phenylethenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methylsulfanyl-4-[(E)-2-phenylethenyl]pyrrole-2,5-dione
PubChem CID102340053
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Name3-methylsulfanyl-4-[(E)-2-phenylethenyl]pyrrole-2,5-dione
SMILESCSC1=C(/C=C/c2ccccc2)C(=O)NC1=O
InChIInChI=1S/C13H11NO2S/c1-17-11-10(12(15)14-13(11)16)8-7-9-5-3-2-4-6-9/h2-8H,1H3,(H,14,15,16)/b8-7+
InChIKeyLLTRVCHUFWABCK-BQYQJAHWSA-N
XLogP1.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pyrrolidine-2,5-dione;stilbene
CID 70488570
3-methyl-2-[(E)-2-phenylethenyl]cyclopent-2-en-1-one
CID 12856960
CID 70567885
CID 70567885
CID 70569152
CID 70569152
acetic acid;stilbene
CID 172803728
1-fluoro-2-[(Z)-2-phenylethenyl]benzene
CID 46218050
stilbene azide
CID 159769295
N,N-dimethylmethanamine;stilbene
CID 174368184
1-(4-fluorophenyl)-3-methylsulfanyl-4,4-bis[(E)-2-phenylethenyl]azetidin-2-one
CID 71523697
hydride;rubidium(1+);stilbene
CID 173437843
disodium;hydride;(E)-stilbene
CID 173089328
bis(1,2-bis[(E)-2-phenylethenyl]benzene);sulfane
CID 68618408

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-4-[(E)-2-phenylethenyl]pyrrole-2,5-dione?
The IUPAC name of 3-methylsulfanyl-4-[(E)-2-phenylethenyl]pyrrole-2,5-dione (CID 102340053) is 3-methylsulfanyl-4-[(E)-2-phenylethenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-methylsulfanyl-4-[(E)-2-phenylethenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-methylsulfanyl-4-[(E)-2-phenylethenyl]pyrrole-2,5-dione is CSC1=C(/C=C/c2ccccc2)C(=O)NC1=O.
What is the InChIKey of 3-methylsulfanyl-4-[(E)-2-phenylethenyl]pyrrole-2,5-dione?
The InChIKey is LLTRVCHUFWABCK-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H11NO2S/c1-17-11-10(12(15)14-13(11)16)8-7-9-5-3-2-4-6-9/h2-8H,1H3,(H,14,15,16)/b8-7+.
What are the key properties of 3-methylsulfanyl-4-[(E)-2-phenylethenyl]pyrrole-2,5-dione?
3-methylsulfanyl-4-[(E)-2-phenylethenyl]pyrrole-2,5-dione has a molecular weight of 245.30 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-4-[(E)-2-phenylethenyl]pyrrole-2,5-dione is sourced from PubChem (CID 102340053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).