[(2E)-1-ethenyliminopenta-2,4-dien-2-yl] thiocyanate

C8H8N2S — CID 126711121

IUPAC[(2E)-1-ethenyliminopenta-2,4-dien-2-yl] thiocyanate
SMILESC=C/C=C(\C=N\C=C)SC#N
InChIInChI=1S/C8H8N2S/c1-3-5-8(11-7-9)6-10-4-2/h3-6H,1-2H2/b8-5+,10-6+
InChIKeyCLQSGBIPHOTCJS-YLDLMLGBSA-N
MW164.23 g/mol
LogP2.48
Rot. Bonds4

About [(2E)-1-ethenyliminopenta-2,4-dien-2-yl] thiocyanate

[(2E)-1-ethenyliminopenta-2,4-dien-2-yl] thiocyanate (PubChem CID 126711121) has the molecular formula C8H8N2S and a molecular weight of 164.23 g/mol. Its IUPAC name is [(2E)-1-ethenyliminopenta-2,4-dien-2-yl] thiocyanate.

Molecular Properties

Compound Name[(2E)-1-ethenyliminopenta-2,4-dien-2-yl] thiocyanate
PubChem CID126711121
Molecular FormulaC8H8N2S
Molecular Weight164.23 g/mol
Exact Mass164.04
IUPAC Name[(2E)-1-ethenyliminopenta-2,4-dien-2-yl] thiocyanate
SMILESC=C/C=C(\C=N\C=C)SC#N
InChIInChI=1S/C8H8N2S/c1-3-5-8(11-7-9)6-10-4-2/h3-6H,1-2H2/b8-5+,10-6+
InChIKeyCLQSGBIPHOTCJS-YLDLMLGBSA-N
XLogP2.48
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E)-1-ethenyliminopenta-2,4-dien-2-yl] thiocyanate?
The IUPAC name of [(2E)-1-ethenyliminopenta-2,4-dien-2-yl] thiocyanate (CID 126711121) is [(2E)-1-ethenyliminopenta-2,4-dien-2-yl] thiocyanate.
What is the SMILES notation for [(2E)-1-ethenyliminopenta-2,4-dien-2-yl] thiocyanate?
The canonical SMILES for [(2E)-1-ethenyliminopenta-2,4-dien-2-yl] thiocyanate is C=C/C=C(\C=N\C=C)SC#N.
What is the InChIKey of [(2E)-1-ethenyliminopenta-2,4-dien-2-yl] thiocyanate?
The InChIKey is CLQSGBIPHOTCJS-YLDLMLGBSA-N. The full InChI is InChI=1S/C8H8N2S/c1-3-5-8(11-7-9)6-10-4-2/h3-6H,1-2H2/b8-5+,10-6+.
What are the key properties of [(2E)-1-ethenyliminopenta-2,4-dien-2-yl] thiocyanate?
[(2E)-1-ethenyliminopenta-2,4-dien-2-yl] thiocyanate has a molecular weight of 164.23 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-1-ethenyliminopenta-2,4-dien-2-yl] thiocyanate is sourced from PubChem (CID 126711121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).