6-isoselenocyanatohexylbenzene

C13H17NSe — CID 25060471

IUPAC6-isoselenocyanatohexylbenzene
SMILES[Se]=C=NCCCCCCc1ccccc1
InChIInChI=1S/C13H17NSe/c15-12-14-11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10H,1-2,4,7-8,11H2
InChIKeyXPNZXCHCPXLBOM-UHFFFAOYSA-N
MW266.25 g/mol
LogP2.86
Rot. Bonds7

About 6-isoselenocyanatohexylbenzene

6-isoselenocyanatohexylbenzene (PubChem CID 25060471) has the molecular formula C13H17NSe and a molecular weight of 266.25 g/mol. Its IUPAC name is 6-isoselenocyanatohexylbenzene.

Molecular Properties

Compound Name6-isoselenocyanatohexylbenzene
PubChem CID25060471
Molecular FormulaC13H17NSe
Molecular Weight266.25 g/mol
Exact Mass267.05
IUPAC Name6-isoselenocyanatohexylbenzene
SMILES[Se]=C=NCCCCCCc1ccccc1
InChIInChI=1S/C13H17NSe/c15-12-14-11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10H,1-2,4,7-8,11H2
InChIKeyXPNZXCHCPXLBOM-UHFFFAOYSA-N
XLogP2.86
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-isoselenocyanatohexylbenzene?
The IUPAC name of 6-isoselenocyanatohexylbenzene (CID 25060471) is 6-isoselenocyanatohexylbenzene.
What is the SMILES notation for 6-isoselenocyanatohexylbenzene?
The canonical SMILES for 6-isoselenocyanatohexylbenzene is [Se]=C=NCCCCCCc1ccccc1.
What is the InChIKey of 6-isoselenocyanatohexylbenzene?
The InChIKey is XPNZXCHCPXLBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NSe/c15-12-14-11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10H,1-2,4,7-8,11H2.
What are the key properties of 6-isoselenocyanatohexylbenzene?
6-isoselenocyanatohexylbenzene has a molecular weight of 266.25 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isoselenocyanatohexylbenzene is sourced from PubChem (CID 25060471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).