[(1E)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylcyclohexane

C10H11Cl4NO2S — CID 15183332

IUPAC[(1E)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylcyclohexane
SMILESO=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C(/Cl)SC1CCCCC1
InChIInChI=1S/C10H11Cl4NO2S/c11-7(9(12)13)8(15(16)17)10(14)18-6-4-2-1-3-5-6/h6H,1-5H2/b10-8-
InChIKeyXABJVBAKOSRTPG-NTMALXAHSA-N
MW351.08 g/mol
LogP5.62
Rot. Bonds4

About [(1E)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylcyclohexane

[(1E)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylcyclohexane (PubChem CID 15183332) has the molecular formula C10H11Cl4NO2S and a molecular weight of 351.08 g/mol. Its IUPAC name is [(1E)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylcyclohexane.

Molecular Properties

Compound Name[(1E)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylcyclohexane
PubChem CID15183332
Molecular FormulaC10H11Cl4NO2S
Molecular Weight351.08 g/mol
Exact Mass348.93
IUPAC Name[(1E)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylcyclohexane
SMILESO=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C(/Cl)SC1CCCCC1
InChIInChI=1S/C10H11Cl4NO2S/c11-7(9(12)13)8(15(16)17)10(14)18-6-4-2-1-3-5-6/h6H,1-5H2/b10-8-
InChIKeyXABJVBAKOSRTPG-NTMALXAHSA-N
XLogP5.62
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.08
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1E)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylcyclohexane?
The IUPAC name of [(1E)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylcyclohexane (CID 15183332) is [(1E)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylcyclohexane.
What is the SMILES notation for [(1E)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylcyclohexane?
The canonical SMILES for [(1E)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylcyclohexane is O=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C(/Cl)SC1CCCCC1.
What is the InChIKey of [(1E)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylcyclohexane?
The InChIKey is XABJVBAKOSRTPG-NTMALXAHSA-N. The full InChI is InChI=1S/C10H11Cl4NO2S/c11-7(9(12)13)8(15(16)17)10(14)18-6-4-2-1-3-5-6/h6H,1-5H2/b10-8-.
What are the key properties of [(1E)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylcyclohexane?
[(1E)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylcyclohexane has a molecular weight of 351.08 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylcyclohexane is sourced from PubChem (CID 15183332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).