1-octadecyl-3-(4-sulfanylphenyl)sulfanylpyrrolidine-2,5-dione

C28H45NO2S2 — CID 71426691

IUPAC1-octadecyl-3-(4-sulfanylphenyl)sulfanylpyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCCCCCN1C(=O)CC(Sc2ccc(S)cc2)C1=O
InChIInChI=1S/C28H45NO2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-27(30)23-26(28(29)31)33-25-20-18-24(32)19-21-25/h18-21,26,32H,2-17,22-23H2,1H3
InChIKeyPSHVAGXDQQHZFI-UHFFFAOYSA-N
MW491.81 g/mol
LogP8.46
Rot. Bonds19

About 1-octadecyl-3-(4-sulfanylphenyl)sulfanylpyrrolidine-2,5-dione

1-octadecyl-3-(4-sulfanylphenyl)sulfanylpyrrolidine-2,5-dione (PubChem CID 71426691) has the molecular formula C28H45NO2S2 and a molecular weight of 491.81 g/mol. Its IUPAC name is 1-octadecyl-3-(4-sulfanylphenyl)sulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-octadecyl-3-(4-sulfanylphenyl)sulfanylpyrrolidine-2,5-dione
PubChem CID71426691
Molecular FormulaC28H45NO2S2
Molecular Weight491.81 g/mol
Exact Mass491.29
IUPAC Name1-octadecyl-3-(4-sulfanylphenyl)sulfanylpyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCCCCCN1C(=O)CC(Sc2ccc(S)cc2)C1=O
InChIInChI=1S/C28H45NO2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-27(30)23-26(28(29)31)33-25-20-18-24(32)19-21-25/h18-21,26,32H,2-17,22-23H2,1H3
InChIKeyPSHVAGXDQQHZFI-UHFFFAOYSA-N
XLogP8.46
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.81
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-octadecyl-3-(4-sulfanylphenyl)sulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-octadecyl-3-(4-sulfanylphenyl)sulfanylpyrrolidine-2,5-dione (CID 71426691) is 1-octadecyl-3-(4-sulfanylphenyl)sulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-octadecyl-3-(4-sulfanylphenyl)sulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-octadecyl-3-(4-sulfanylphenyl)sulfanylpyrrolidine-2,5-dione is CCCCCCCCCCCCCCCCCCN1C(=O)CC(Sc2ccc(S)cc2)C1=O.
What is the InChIKey of 1-octadecyl-3-(4-sulfanylphenyl)sulfanylpyrrolidine-2,5-dione?
The InChIKey is PSHVAGXDQQHZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45NO2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-27(30)23-26(28(29)31)33-25-20-18-24(32)19-21-25/h18-21,26,32H,2-17,22-23H2,1H3.
What are the key properties of 1-octadecyl-3-(4-sulfanylphenyl)sulfanylpyrrolidine-2,5-dione?
1-octadecyl-3-(4-sulfanylphenyl)sulfanylpyrrolidine-2,5-dione has a molecular weight of 491.81 g/mol, XLogP of 8.46, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecyl-3-(4-sulfanylphenyl)sulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 71426691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).