3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione

C18H17NO2S — CID 2888961

IUPAC3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)CC(SCc3ccccc3)C2=O)cc1
InChIInChI=1S/C18H17NO2S/c1-13-7-9-15(10-8-13)19-17(20)11-16(18(19)21)22-12-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3
InChIKeyAKSIAVPXPCGEPC-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.56
Rot. Bonds4

About 3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione

3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione (PubChem CID 2888961) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
PubChem CID2888961
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Name3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)CC(SCc3ccccc3)C2=O)cc1
InChIInChI=1S/C18H17NO2S/c1-13-7-9-15(10-8-13)19-17(20)11-16(18(19)21)22-12-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3
InChIKeyAKSIAVPXPCGEPC-UHFFFAOYSA-N
XLogP3.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione (CID 2888961) is 3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione is Cc1ccc(N2C(=O)CC(SCc3ccccc3)C2=O)cc1.
What is the InChIKey of 3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The InChIKey is AKSIAVPXPCGEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-13-7-9-15(10-8-13)19-17(20)11-16(18(19)21)22-12-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3.
What are the key properties of 3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione?
3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione has a molecular weight of 311.41 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2888961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).