4-(4-phenylphenyl)sulfanylpyrrolidine-2,3,5-trione

C16H11NO3S — CID 54086374

IUPAC4-(4-phenylphenyl)sulfanylpyrrolidine-2,3,5-trione
SMILESO=C1NC(=O)C(Sc2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C16H11NO3S/c18-13-14(16(20)17-15(13)19)21-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,14H,(H,17,19,20)
InChIKeyMQTXBJVQPCOXSC-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.04
Rot. Bonds3

About 4-(4-phenylphenyl)sulfanylpyrrolidine-2,3,5-trione

4-(4-phenylphenyl)sulfanylpyrrolidine-2,3,5-trione (PubChem CID 54086374) has the molecular formula C16H11NO3S and a molecular weight of 297.33 g/mol. Its IUPAC name is 4-(4-phenylphenyl)sulfanylpyrrolidine-2,3,5-trione.

Molecular Properties

Compound Name4-(4-phenylphenyl)sulfanylpyrrolidine-2,3,5-trione
PubChem CID54086374
Molecular FormulaC16H11NO3S
Molecular Weight297.33 g/mol
Exact Mass297.05
IUPAC Name4-(4-phenylphenyl)sulfanylpyrrolidine-2,3,5-trione
SMILESO=C1NC(=O)C(Sc2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C16H11NO3S/c18-13-14(16(20)17-15(13)19)21-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,14H,(H,17,19,20)
InChIKeyMQTXBJVQPCOXSC-UHFFFAOYSA-N
XLogP2.04
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-[(4-Phenylsulfanylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 46231433
5-[(4-Benzylsulfanylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 14459893
3-Phenyl-4-phenylsulfanylpyrrolidine-2,5-dione
CID 14796237
(5Z)-5-[(4-ethylsulfanylphenyl)methylidene]pyrrolidine-2,4-dione
CID 67736831
5-(5,6,7,8-Tetrahydronaphthalen-2-ylsulfanyl)pyrrolidine-2,4-dione
CID 70444601
3-Benzhydrylsulfinylpyrrolidine-2,5-dione
CID 10267717

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylphenyl)sulfanylpyrrolidine-2,3,5-trione?
The IUPAC name of 4-(4-phenylphenyl)sulfanylpyrrolidine-2,3,5-trione (CID 54086374) is 4-(4-phenylphenyl)sulfanylpyrrolidine-2,3,5-trione.
What is the SMILES notation for 4-(4-phenylphenyl)sulfanylpyrrolidine-2,3,5-trione?
The canonical SMILES for 4-(4-phenylphenyl)sulfanylpyrrolidine-2,3,5-trione is O=C1NC(=O)C(Sc2ccc(-c3ccccc3)cc2)C1=O.
What is the InChIKey of 4-(4-phenylphenyl)sulfanylpyrrolidine-2,3,5-trione?
The InChIKey is MQTXBJVQPCOXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO3S/c18-13-14(16(20)17-15(13)19)21-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,14H,(H,17,19,20).
What are the key properties of 4-(4-phenylphenyl)sulfanylpyrrolidine-2,3,5-trione?
4-(4-phenylphenyl)sulfanylpyrrolidine-2,3,5-trione has a molecular weight of 297.33 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylphenyl)sulfanylpyrrolidine-2,3,5-trione is sourced from PubChem (CID 54086374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).