1,2,3,4,5-pentafluoro-6-(5-isoselenocyanatopentylsulfanyl)benzene

C12H10F5NSSe — CID 172764370

IUPAC1,2,3,4,5-pentafluoro-6-(5-isoselenocyanatopentylsulfanyl)benzene
SMILESFc1c(F)c(F)c(SCCCCCN=C=[Se])c(F)c1F
InChIInChI=1S/C12H10F5NSSe/c13-7-8(14)10(16)12(11(17)9(7)15)19-5-3-1-2-4-18-6-20/h1-5H2
InChIKeyMCPHFDZXFQPAIQ-UHFFFAOYSA-N
MW374.24 g/mol
LogP3.72
Rot. Bonds7

About 1,2,3,4,5-pentafluoro-6-(5-isoselenocyanatopentylsulfanyl)benzene

1,2,3,4,5-pentafluoro-6-(5-isoselenocyanatopentylsulfanyl)benzene (PubChem CID 172764370) has the molecular formula C12H10F5NSSe and a molecular weight of 374.24 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-(5-isoselenocyanatopentylsulfanyl)benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-(5-isoselenocyanatopentylsulfanyl)benzene
PubChem CID172764370
Molecular FormulaC12H10F5NSSe
Molecular Weight374.24 g/mol
Exact Mass374.96
IUPAC Name1,2,3,4,5-pentafluoro-6-(5-isoselenocyanatopentylsulfanyl)benzene
SMILESFc1c(F)c(F)c(SCCCCCN=C=[Se])c(F)c1F
InChIInChI=1S/C12H10F5NSSe/c13-7-8(14)10(16)12(11(17)9(7)15)19-5-3-1-2-4-18-6-20/h1-5H2
InChIKeyMCPHFDZXFQPAIQ-UHFFFAOYSA-N
XLogP3.72
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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 1,2,3,4,5-pentafluoro-6-(5-isoselenocyanatopentylsulfanyl)benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-(5-isoselenocyanatopentylsulfanyl)benzene (CID 172764370) is 1,2,3,4,5-pentafluoro-6-(5-isoselenocyanatopentylsulfanyl)benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-(5-isoselenocyanatopentylsulfanyl)benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-(5-isoselenocyanatopentylsulfanyl)benzene is Fc1c(F)c(F)c(SCCCCCN=C=[Se])c(F)c1F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-(5-isoselenocyanatopentylsulfanyl)benzene?
The InChIKey is MCPHFDZXFQPAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F5NSSe/c13-7-8(14)10(16)12(11(17)9(7)15)19-5-3-1-2-4-18-6-20/h1-5H2.
What are the key properties of 1,2,3,4,5-pentafluoro-6-(5-isoselenocyanatopentylsulfanyl)benzene?
1,2,3,4,5-pentafluoro-6-(5-isoselenocyanatopentylsulfanyl)benzene has a molecular weight of 374.24 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-(5-isoselenocyanatopentylsulfanyl)benzene is sourced from PubChem (CID 172764370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).