2-N-(trichloromethylsulfanyl)cyclohex-4-ene-1,2-dicarboxamide;2-(trichloromethylsulfanyl)isoindole-1,3-dione

C18H15Cl6N3O4S2 — CID 87912634

IUPAC2-N-(trichloromethylsulfanyl)cyclohex-4-ene-1,2-dicarboxamide;2-(trichloromethylsulfanyl)isoindole-1,3-dione
SMILESNC(=O)C1CC=CCC1C(=O)NSC(Cl)(Cl)Cl.O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl
InChIInChI=1S/C9H11Cl3N2O2S.C9H4Cl3NO2S/c10-9(11,12)17-14-8(16)6-4-2-1-3-5(6)7(13)15;10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2,(H2,13,15)(H,14,16);1-4H
InChIKeyOFHIWUNRNXVSBA-UHFFFAOYSA-N
MW614.19 g/mol
LogP5.40
Rot. Bonds4

About 2-N-(trichloromethylsulfanyl)cyclohex-4-ene-1,2-dicarboxamide;2-(trichloromethylsulfanyl)isoindole-1,3-dione

2-N-(trichloromethylsulfanyl)cyclohex-4-ene-1,2-dicarboxamide;2-(trichloromethylsulfanyl)isoindole-1,3-dione (PubChem CID 87912634) has the molecular formula C18H15Cl6N3O4S2 and a molecular weight of 614.19 g/mol. Its IUPAC name is 2-N-(trichloromethylsulfanyl)cyclohex-4-ene-1,2-dicarboxamide;2-(trichloromethylsulfanyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-N-(trichloromethylsulfanyl)cyclohex-4-ene-1,2-dicarboxamide;2-(trichloromethylsulfanyl)isoindole-1,3-dione
PubChem CID87912634
Molecular FormulaC18H15Cl6N3O4S2
Molecular Weight614.19 g/mol
Exact Mass610.86
IUPAC Name2-N-(trichloromethylsulfanyl)cyclohex-4-ene-1,2-dicarboxamide;2-(trichloromethylsulfanyl)isoindole-1,3-dione
SMILESNC(=O)C1CC=CCC1C(=O)NSC(Cl)(Cl)Cl.O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl
InChIInChI=1S/C9H11Cl3N2O2S.C9H4Cl3NO2S/c10-9(11,12)17-14-8(16)6-4-2-1-3-5(6)7(13)15;10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2,(H2,13,15)(H,14,16);1-4H
InChIKeyOFHIWUNRNXVSBA-UHFFFAOYSA-N
XLogP5.40
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.19
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(trichloromethylsulfanyl)cyclohex-4-ene-1,2-dicarboxamide;2-(trichloromethylsulfanyl)isoindole-1,3-dione?
The IUPAC name of 2-N-(trichloromethylsulfanyl)cyclohex-4-ene-1,2-dicarboxamide;2-(trichloromethylsulfanyl)isoindole-1,3-dione (CID 87912634) is 2-N-(trichloromethylsulfanyl)cyclohex-4-ene-1,2-dicarboxamide;2-(trichloromethylsulfanyl)isoindole-1,3-dione.
What is the SMILES notation for 2-N-(trichloromethylsulfanyl)cyclohex-4-ene-1,2-dicarboxamide;2-(trichloromethylsulfanyl)isoindole-1,3-dione?
The canonical SMILES for 2-N-(trichloromethylsulfanyl)cyclohex-4-ene-1,2-dicarboxamide;2-(trichloromethylsulfanyl)isoindole-1,3-dione is NC(=O)C1CC=CCC1C(=O)NSC(Cl)(Cl)Cl.O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl.
What is the InChIKey of 2-N-(trichloromethylsulfanyl)cyclohex-4-ene-1,2-dicarboxamide;2-(trichloromethylsulfanyl)isoindole-1,3-dione?
The InChIKey is OFHIWUNRNXVSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl3N2O2S.C9H4Cl3NO2S/c10-9(11,12)17-14-8(16)6-4-2-1-3-5(6)7(13)15;10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2,(H2,13,15)(H,14,16);1-4H.
What are the key properties of 2-N-(trichloromethylsulfanyl)cyclohex-4-ene-1,2-dicarboxamide;2-(trichloromethylsulfanyl)isoindole-1,3-dione?
2-N-(trichloromethylsulfanyl)cyclohex-4-ene-1,2-dicarboxamide;2-(trichloromethylsulfanyl)isoindole-1,3-dione has a molecular weight of 614.19 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(trichloromethylsulfanyl)cyclohex-4-ene-1,2-dicarboxamide;2-(trichloromethylsulfanyl)isoindole-1,3-dione is sourced from PubChem (CID 87912634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).