2-N-(trichloromethylsulfanyl)cyclohex-3-ene-1,2-dicarboxamide

C9H11Cl3N2O2S — CID 18960775

IUPAC2-N-(trichloromethylsulfanyl)cyclohex-3-ene-1,2-dicarboxamide
SMILESNC(=O)C1CCC=CC1C(=O)NSC(Cl)(Cl)Cl
InChIInChI=1S/C9H11Cl3N2O2S/c10-9(11,12)17-14-8(16)6-4-2-1-3-5(6)7(13)15/h2,4-6H,1,3H2,(H2,13,15)(H,14,16)
InChIKeyXZTCAUOCDANLTD-UHFFFAOYSA-N
MW317.63 g/mol
LogP2.15
Rot. Bonds3

About 2-N-(trichloromethylsulfanyl)cyclohex-3-ene-1,2-dicarboxamide

2-N-(trichloromethylsulfanyl)cyclohex-3-ene-1,2-dicarboxamide (PubChem CID 18960775) has the molecular formula C9H11Cl3N2O2S and a molecular weight of 317.63 g/mol. Its IUPAC name is 2-N-(trichloromethylsulfanyl)cyclohex-3-ene-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-(trichloromethylsulfanyl)cyclohex-3-ene-1,2-dicarboxamide
PubChem CID18960775
Molecular FormulaC9H11Cl3N2O2S
Molecular Weight317.63 g/mol
Exact Mass315.96
IUPAC Name2-N-(trichloromethylsulfanyl)cyclohex-3-ene-1,2-dicarboxamide
SMILESNC(=O)C1CCC=CC1C(=O)NSC(Cl)(Cl)Cl
InChIInChI=1S/C9H11Cl3N2O2S/c10-9(11,12)17-14-8(16)6-4-2-1-3-5(6)7(13)15/h2,4-6H,1,3H2,(H2,13,15)(H,14,16)
InChIKeyXZTCAUOCDANLTD-UHFFFAOYSA-N
XLogP2.15
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.63
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-3-ene-1,2-dicarboxamide?
The IUPAC name of 2-N-(trichloromethylsulfanyl)cyclohex-3-ene-1,2-dicarboxamide (CID 18960775) is 2-N-(trichloromethylsulfanyl)cyclohex-3-ene-1,2-dicarboxamide.
What is the SMILES notation for 2-N-(trichloromethylsulfanyl)cyclohex-3-ene-1,2-dicarboxamide?
The canonical SMILES for 2-N-(trichloromethylsulfanyl)cyclohex-3-ene-1,2-dicarboxamide is NC(=O)C1CCC=CC1C(=O)NSC(Cl)(Cl)Cl.
What is the InChIKey of 2-N-(trichloromethylsulfanyl)cyclohex-3-ene-1,2-dicarboxamide?
The InChIKey is XZTCAUOCDANLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl3N2O2S/c10-9(11,12)17-14-8(16)6-4-2-1-3-5(6)7(13)15/h2,4-6H,1,3H2,(H2,13,15)(H,14,16).
What are the key properties of 2-N-(trichloromethylsulfanyl)cyclohex-3-ene-1,2-dicarboxamide?
2-N-(trichloromethylsulfanyl)cyclohex-3-ene-1,2-dicarboxamide has a molecular weight of 317.63 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(trichloromethylsulfanyl)cyclohex-3-ene-1,2-dicarboxamide is sourced from PubChem (CID 18960775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).