[1-(4-tert-butylphenyl)-2-phenylselanylethenyl] thiocyanate

C19H19NSSe — CID 171780191

IUPAC[1-(4-tert-butylphenyl)-2-phenylselanylethenyl] thiocyanate
SMILESCC(C)(C)c1ccc(C(=C[Se]c2ccccc2)SC#N)cc1
InChIInChI=1S/C19H19NSSe/c1-19(2,3)16-11-9-15(10-12-16)18(21-14-20)13-22-17-7-5-4-6-8-17/h4-13H,1-3H3
InChIKeyLIGAIVZOSWEQRL-UHFFFAOYSA-N
MW372.40 g/mol
LogP4.53
Rot. Bonds4

About [1-(4-tert-butylphenyl)-2-phenylselanylethenyl] thiocyanate

[1-(4-tert-butylphenyl)-2-phenylselanylethenyl] thiocyanate (PubChem CID 171780191) has the molecular formula C19H19NSSe and a molecular weight of 372.40 g/mol. Its IUPAC name is [1-(4-tert-butylphenyl)-2-phenylselanylethenyl] thiocyanate.

Molecular Properties

Compound Name[1-(4-tert-butylphenyl)-2-phenylselanylethenyl] thiocyanate
PubChem CID171780191
Molecular FormulaC19H19NSSe
Molecular Weight372.40 g/mol
Exact Mass373.04
IUPAC Name[1-(4-tert-butylphenyl)-2-phenylselanylethenyl] thiocyanate
SMILESCC(C)(C)c1ccc(C(=C[Se]c2ccccc2)SC#N)cc1
InChIInChI=1S/C19H19NSSe/c1-19(2,3)16-11-9-15(10-12-16)18(21-14-20)13-22-17-7-5-4-6-8-17/h4-13H,1-3H3
InChIKeyLIGAIVZOSWEQRL-UHFFFAOYSA-N
XLogP4.53
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-tert-butylphenyl)-2-phenylselanylethenyl] thiocyanate?
The IUPAC name of [1-(4-tert-butylphenyl)-2-phenylselanylethenyl] thiocyanate (CID 171780191) is [1-(4-tert-butylphenyl)-2-phenylselanylethenyl] thiocyanate.
What is the SMILES notation for [1-(4-tert-butylphenyl)-2-phenylselanylethenyl] thiocyanate?
The canonical SMILES for [1-(4-tert-butylphenyl)-2-phenylselanylethenyl] thiocyanate is CC(C)(C)c1ccc(C(=C[Se]c2ccccc2)SC#N)cc1.
What is the InChIKey of [1-(4-tert-butylphenyl)-2-phenylselanylethenyl] thiocyanate?
The InChIKey is LIGAIVZOSWEQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NSSe/c1-19(2,3)16-11-9-15(10-12-16)18(21-14-20)13-22-17-7-5-4-6-8-17/h4-13H,1-3H3.
What are the key properties of [1-(4-tert-butylphenyl)-2-phenylselanylethenyl] thiocyanate?
[1-(4-tert-butylphenyl)-2-phenylselanylethenyl] thiocyanate has a molecular weight of 372.40 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-tert-butylphenyl)-2-phenylselanylethenyl] thiocyanate is sourced from PubChem (CID 171780191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).