[(E)-2-cyanooct-2-enyl] thiocyanate

C10H14N2S — CID 11954708

IUPAC[(E)-2-cyanooct-2-enyl] thiocyanate
SMILESCCCCC/C=C(\C#N)CSC#N
InChIInChI=1S/C10H14N2S/c1-2-3-4-5-6-10(7-11)8-13-9-12/h6H,2-5,8H2,1H3/b10-6+
InChIKeyOEHRQKDXZUNHFG-UXBLZVDNSA-N
MW194.30 g/mol
LogP3.23
Rot. Bonds6

About [(E)-2-cyanooct-2-enyl] thiocyanate

[(E)-2-cyanooct-2-enyl] thiocyanate (PubChem CID 11954708) has the molecular formula C10H14N2S and a molecular weight of 194.30 g/mol. Its IUPAC name is [(E)-2-cyanooct-2-enyl] thiocyanate.

Molecular Properties

Compound Name[(E)-2-cyanooct-2-enyl] thiocyanate
PubChem CID11954708
Molecular FormulaC10H14N2S
Molecular Weight194.30 g/mol
Exact Mass194.09
IUPAC Name[(E)-2-cyanooct-2-enyl] thiocyanate
SMILESCCCCC/C=C(\C#N)CSC#N
InChIInChI=1S/C10H14N2S/c1-2-3-4-5-6-10(7-11)8-13-9-12/h6H,2-5,8H2,1H3/b10-6+
InChIKeyOEHRQKDXZUNHFG-UXBLZVDNSA-N
XLogP3.23
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-cyanooct-2-enyl] thiocyanate?
The IUPAC name of [(E)-2-cyanooct-2-enyl] thiocyanate (CID 11954708) is [(E)-2-cyanooct-2-enyl] thiocyanate.
What is the SMILES notation for [(E)-2-cyanooct-2-enyl] thiocyanate?
The canonical SMILES for [(E)-2-cyanooct-2-enyl] thiocyanate is CCCCC/C=C(\C#N)CSC#N.
What is the InChIKey of [(E)-2-cyanooct-2-enyl] thiocyanate?
The InChIKey is OEHRQKDXZUNHFG-UXBLZVDNSA-N. The full InChI is InChI=1S/C10H14N2S/c1-2-3-4-5-6-10(7-11)8-13-9-12/h6H,2-5,8H2,1H3/b10-6+.
What are the key properties of [(E)-2-cyanooct-2-enyl] thiocyanate?
[(E)-2-cyanooct-2-enyl] thiocyanate has a molecular weight of 194.30 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-cyanooct-2-enyl] thiocyanate is sourced from PubChem (CID 11954708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).