[(E)-1-(4-methylphenyl)-2-thiocyanatoethenyl] thiocyanate

C11H8N2S2 — CID 15552515

IUPAC[(E)-1-(4-methylphenyl)-2-thiocyanatoethenyl] thiocyanate
SMILESCc1ccc(/C(=C\SC#N)SC#N)cc1
InChIInChI=1S/C11H8N2S2/c1-9-2-4-10(5-3-9)11(15-8-13)6-14-7-12/h2-6H,1H3/b11-6+
InChIKeyROEIYVUCEDNTRX-IZZDOVSWSA-N
MW232.33 g/mol
LogP3.72
Rot. Bonds3

About [(E)-1-(4-methylphenyl)-2-thiocyanatoethenyl] thiocyanate

[(E)-1-(4-methylphenyl)-2-thiocyanatoethenyl] thiocyanate (PubChem CID 15552515) has the molecular formula C11H8N2S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is [(E)-1-(4-methylphenyl)-2-thiocyanatoethenyl] thiocyanate.

Molecular Properties

Compound Name[(E)-1-(4-methylphenyl)-2-thiocyanatoethenyl] thiocyanate
PubChem CID15552515
Molecular FormulaC11H8N2S2
Molecular Weight232.33 g/mol
Exact Mass232.01
IUPAC Name[(E)-1-(4-methylphenyl)-2-thiocyanatoethenyl] thiocyanate
SMILESCc1ccc(/C(=C\SC#N)SC#N)cc1
InChIInChI=1S/C11H8N2S2/c1-9-2-4-10(5-3-9)11(15-8-13)6-14-7-12/h2-6H,1H3/b11-6+
InChIKeyROEIYVUCEDNTRX-IZZDOVSWSA-N
XLogP3.72
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(E)-1-(4-methylphenyl)-2-thiocyanatoethenyl] 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 [(E)-1-(4-methylphenyl)-2-thiocyanatoethenyl] thiocyanate?
The IUPAC name of [(E)-1-(4-methylphenyl)-2-thiocyanatoethenyl] thiocyanate (CID 15552515) is [(E)-1-(4-methylphenyl)-2-thiocyanatoethenyl] thiocyanate.
What is the SMILES notation for [(E)-1-(4-methylphenyl)-2-thiocyanatoethenyl] thiocyanate?
The canonical SMILES for [(E)-1-(4-methylphenyl)-2-thiocyanatoethenyl] thiocyanate is Cc1ccc(/C(=C\SC#N)SC#N)cc1.
What is the InChIKey of [(E)-1-(4-methylphenyl)-2-thiocyanatoethenyl] thiocyanate?
The InChIKey is ROEIYVUCEDNTRX-IZZDOVSWSA-N. The full InChI is InChI=1S/C11H8N2S2/c1-9-2-4-10(5-3-9)11(15-8-13)6-14-7-12/h2-6H,1H3/b11-6+.
What are the key properties of [(E)-1-(4-methylphenyl)-2-thiocyanatoethenyl] thiocyanate?
[(E)-1-(4-methylphenyl)-2-thiocyanatoethenyl] thiocyanate has a molecular weight of 232.33 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(4-methylphenyl)-2-thiocyanatoethenyl] thiocyanate is sourced from PubChem (CID 15552515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).