[(2E)-3,7-dimethylocta-2,6-dienyl] thiocyanate

C11H17NS — CID 5477824

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] thiocyanate
SMILESCC(C)=CCC/C(C)=C/CSC#N
InChIInChI=1S/C11H17NS/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7H,4,6,8H2,1-3H3/b11-7+
InChIKeyWFCGOANCWUILIC-YRNVUSSQSA-N
MW195.33 g/mol
LogP3.89
Rot. Bonds5

About [(2E)-3,7-dimethylocta-2,6-dienyl] thiocyanate

[(2E)-3,7-dimethylocta-2,6-dienyl] thiocyanate (PubChem CID 5477824) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] thiocyanate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] thiocyanate
PubChem CID5477824
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] thiocyanate
SMILESCC(C)=CCC/C(C)=C/CSC#N
InChIInChI=1S/C11H17NS/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7H,4,6,8H2,1-3H3/b11-7+
InChIKeyWFCGOANCWUILIC-YRNVUSSQSA-N
XLogP3.89
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2E)-3,7-dimethylocta-2,6-dienyl] thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] thiocyanate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] thiocyanate (CID 5477824) is [(2E)-3,7-dimethylocta-2,6-dienyl] thiocyanate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] thiocyanate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] thiocyanate is CC(C)=CCC/C(C)=C/CSC#N.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] thiocyanate?
The InChIKey is WFCGOANCWUILIC-YRNVUSSQSA-N. The full InChI is InChI=1S/C11H17NS/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7H,4,6,8H2,1-3H3/b11-7+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] thiocyanate?
[(2E)-3,7-dimethylocta-2,6-dienyl] thiocyanate has a molecular weight of 195.33 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,6-dienyl] thiocyanate is sourced from PubChem (CID 5477824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).