1-isothiocyanatopyrene

C17H9NS — CID 2762673

IUPAC1-isothiocyanatopyrene
SMILESS=C=Nc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C17H9NS/c19-10-18-15-9-7-13-5-4-11-2-1-3-12-6-8-14(15)17(13)16(11)12/h1-9H
InChIKeyLHEHDIOVQOOWSX-UHFFFAOYSA-N
MW259.33 g/mol
LogP5.32
Rot. Bonds1

About 1-isothiocyanatopyrene

1-isothiocyanatopyrene (PubChem CID 2762673) has the molecular formula C17H9NS and a molecular weight of 259.33 g/mol. Its IUPAC name is 1-isothiocyanatopyrene.

Molecular Properties

Compound Name1-isothiocyanatopyrene
PubChem CID2762673
Molecular FormulaC17H9NS
Molecular Weight259.33 g/mol
Exact Mass259.05
IUPAC Name1-isothiocyanatopyrene
SMILESS=C=Nc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C17H9NS/c19-10-18-15-9-7-13-5-4-11-2-1-3-12-6-8-14(15)17(13)16(11)12/h1-9H
InChIKeyLHEHDIOVQOOWSX-UHFFFAOYSA-N
XLogP5.32
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.33
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanatopyrene?
The IUPAC name of 1-isothiocyanatopyrene (CID 2762673) is 1-isothiocyanatopyrene.
What is the SMILES notation for 1-isothiocyanatopyrene?
The canonical SMILES for 1-isothiocyanatopyrene is S=C=Nc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 1-isothiocyanatopyrene?
The InChIKey is LHEHDIOVQOOWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9NS/c19-10-18-15-9-7-13-5-4-11-2-1-3-12-6-8-14(15)17(13)16(11)12/h1-9H.
What are the key properties of 1-isothiocyanatopyrene?
1-isothiocyanatopyrene has a molecular weight of 259.33 g/mol, XLogP of 5.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanatopyrene is sourced from PubChem (CID 2762673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).