1-(trichloromethylsulfanyl)-3-undec-1-enylpyrrolidine-2,5-dione

C16H24Cl3NO2S — CID 152762265

IUPAC1-(trichloromethylsulfanyl)-3-undec-1-enylpyrrolidine-2,5-dione
SMILESCCCCCCCCCC=CC1CC(=O)N(SC(Cl)(Cl)Cl)C1=O
InChIInChI=1S/C16H24Cl3NO2S/c1-2-3-4-5-6-7-8-9-10-11-13-12-14(21)20(15(13)22)23-16(17,18)19/h10-11,13H,2-9,12H2,1H3
InChIKeyDNKCYZVXXBFPTQ-UHFFFAOYSA-N
MW400.80 g/mol
LogP6.03
Rot. Bonds10

About 1-(trichloromethylsulfanyl)-3-undec-1-enylpyrrolidine-2,5-dione

1-(trichloromethylsulfanyl)-3-undec-1-enylpyrrolidine-2,5-dione (PubChem CID 152762265) has the molecular formula C16H24Cl3NO2S and a molecular weight of 400.80 g/mol. Its IUPAC name is 1-(trichloromethylsulfanyl)-3-undec-1-enylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(trichloromethylsulfanyl)-3-undec-1-enylpyrrolidine-2,5-dione
PubChem CID152762265
Molecular FormulaC16H24Cl3NO2S
Molecular Weight400.80 g/mol
Exact Mass399.06
IUPAC Name1-(trichloromethylsulfanyl)-3-undec-1-enylpyrrolidine-2,5-dione
SMILESCCCCCCCCCC=CC1CC(=O)N(SC(Cl)(Cl)Cl)C1=O
InChIInChI=1S/C16H24Cl3NO2S/c1-2-3-4-5-6-7-8-9-10-11-13-12-14(21)20(15(13)22)23-16(17,18)19/h10-11,13H,2-9,12H2,1H3
InChIKeyDNKCYZVXXBFPTQ-UHFFFAOYSA-N
XLogP6.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.80
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(trichloromethylsulfanyl)-3-undec-1-enylpyrrolidine-2,5-dione with MolForge

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Related Compounds

1-[2-[2-[2-[2-[2,5-dioxo-3-[(E)-tetracont-1-enyl]pyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]-3-[(E)-hexatriacont-1-enyl]pyrrolidine-2,5-dione
CID 6441938
3-[(E)-oct-1-enyl]-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrrolidine-2,5-dione
CID 68555104
2-[(E)-hex-1-enyl]cyclopropan-1-one
CID 131236727
3-oct-1-enyloxolane-2,5-dione
CID 24442
3-[(E)-dodec-1-enyl]oxolane-2,5-dione;3-[(E)-undec-1-enyl]oxolane-2,5-dione
CID 87423856
(3S)-3-[(E)-octadec-1-enyl]oxolane-2,5-dione
CID 98045012
3-undec-1-enylpyrrolidine-2,5-dione
CID 70619717
3-[(E)-hexadec-1-enyl]pyrrolidine-2,5-dione
CID 23513051
sodium;3-dodec-1-enyloxolane-2,5-dione;hydride
CID 174902776
4-docos-1-enyl-5-sulfanylideneoxolan-2-one
CID 139774463
3,4-bis(henicos-1-enyl)oxolane-2,5-dione
CID 139774485
3-dodec-1-enyloxolane-2,5-dione;furan-2,5-dione
CID 174675000

Frequently Asked Questions

What is the IUPAC name of 1-(trichloromethylsulfanyl)-3-undec-1-enylpyrrolidine-2,5-dione?
The IUPAC name of 1-(trichloromethylsulfanyl)-3-undec-1-enylpyrrolidine-2,5-dione (CID 152762265) is 1-(trichloromethylsulfanyl)-3-undec-1-enylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(trichloromethylsulfanyl)-3-undec-1-enylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(trichloromethylsulfanyl)-3-undec-1-enylpyrrolidine-2,5-dione is CCCCCCCCCC=CC1CC(=O)N(SC(Cl)(Cl)Cl)C1=O.
What is the InChIKey of 1-(trichloromethylsulfanyl)-3-undec-1-enylpyrrolidine-2,5-dione?
The InChIKey is DNKCYZVXXBFPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Cl3NO2S/c1-2-3-4-5-6-7-8-9-10-11-13-12-14(21)20(15(13)22)23-16(17,18)19/h10-11,13H,2-9,12H2,1H3.
What are the key properties of 1-(trichloromethylsulfanyl)-3-undec-1-enylpyrrolidine-2,5-dione?
1-(trichloromethylsulfanyl)-3-undec-1-enylpyrrolidine-2,5-dione has a molecular weight of 400.80 g/mol, XLogP of 6.03, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trichloromethylsulfanyl)-3-undec-1-enylpyrrolidine-2,5-dione is sourced from PubChem (CID 152762265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).