1,3-dihexyl-3-sulfanylpyrrolidine-2,5-dione

C16H29NO2S — CID 87207528

IUPAC1,3-dihexyl-3-sulfanylpyrrolidine-2,5-dione
SMILESCCCCCCN1C(=O)CC(S)(CCCCCC)C1=O
InChIInChI=1S/C16H29NO2S/c1-3-5-7-9-11-16(20)13-14(18)17(15(16)19)12-10-8-6-4-2/h20H,3-13H2,1-2H3
InChIKeyZUQMXKGKVCDKDM-UHFFFAOYSA-N
MW299.48 g/mol
LogP3.96
Rot. Bonds10

About 1,3-dihexyl-3-sulfanylpyrrolidine-2,5-dione

1,3-dihexyl-3-sulfanylpyrrolidine-2,5-dione (PubChem CID 87207528) has the molecular formula C16H29NO2S and a molecular weight of 299.48 g/mol. Its IUPAC name is 1,3-dihexyl-3-sulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1,3-dihexyl-3-sulfanylpyrrolidine-2,5-dione
PubChem CID87207528
Molecular FormulaC16H29NO2S
Molecular Weight299.48 g/mol
Exact Mass299.19
IUPAC Name1,3-dihexyl-3-sulfanylpyrrolidine-2,5-dione
SMILESCCCCCCN1C(=O)CC(S)(CCCCCC)C1=O
InChIInChI=1S/C16H29NO2S/c1-3-5-7-9-11-16(20)13-14(18)17(15(16)19)12-10-8-6-4-2/h20H,3-13H2,1-2H3
InChIKeyZUQMXKGKVCDKDM-UHFFFAOYSA-N
XLogP3.96
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.48
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihexyl-3-sulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1,3-dihexyl-3-sulfanylpyrrolidine-2,5-dione (CID 87207528) is 1,3-dihexyl-3-sulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1,3-dihexyl-3-sulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1,3-dihexyl-3-sulfanylpyrrolidine-2,5-dione is CCCCCCN1C(=O)CC(S)(CCCCCC)C1=O.
What is the InChIKey of 1,3-dihexyl-3-sulfanylpyrrolidine-2,5-dione?
The InChIKey is ZUQMXKGKVCDKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2S/c1-3-5-7-9-11-16(20)13-14(18)17(15(16)19)12-10-8-6-4-2/h20H,3-13H2,1-2H3.
What are the key properties of 1,3-dihexyl-3-sulfanylpyrrolidine-2,5-dione?
1,3-dihexyl-3-sulfanylpyrrolidine-2,5-dione has a molecular weight of 299.48 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihexyl-3-sulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 87207528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).