pentafluoro-[4-[4-(4-methylphenyl)-1,3-selenazol-2-yl]phenyl]-λ6-sulfane

C16H12F5NSSe — CID 102334754

IUPACpentafluoro-[4-[4-(4-methylphenyl)-1,3-selenazol-2-yl]phenyl]-λ6-sulfane
SMILESCc1ccc(-c2c[se]c(-c3ccc(S(F)(F)(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C16H12F5NSSe/c1-11-2-4-12(5-3-11)15-10-24-16(22-15)13-6-8-14(9-7-13)23(17,18,19,20)21/h2-10H,1H3
InChIKeyACDLQAQUERJUJU-UHFFFAOYSA-N
MW424.30 g/mol
LogP6.44
Rot. Bonds3

About pentafluoro-[4-[4-(4-methylphenyl)-1,3-selenazol-2-yl]phenyl]-λ6-sulfane

pentafluoro-[4-[4-(4-methylphenyl)-1,3-selenazol-2-yl]phenyl]-λ6-sulfane (PubChem CID 102334754) has the molecular formula C16H12F5NSSe and a molecular weight of 424.30 g/mol. Its IUPAC name is pentafluoro-[4-[4-(4-methylphenyl)-1,3-selenazol-2-yl]phenyl]-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-[4-[4-(4-methylphenyl)-1,3-selenazol-2-yl]phenyl]-λ6-sulfane
PubChem CID102334754
Molecular FormulaC16H12F5NSSe
Molecular Weight424.30 g/mol
Exact Mass424.98
IUPAC Namepentafluoro-[4-[4-(4-methylphenyl)-1,3-selenazol-2-yl]phenyl]-λ6-sulfane
SMILESCc1ccc(-c2c[se]c(-c3ccc(S(F)(F)(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C16H12F5NSSe/c1-11-2-4-12(5-3-11)15-10-24-16(22-15)13-6-8-14(9-7-13)23(17,18,19,20)21/h2-10H,1H3
InChIKeyACDLQAQUERJUJU-UHFFFAOYSA-N
XLogP6.44
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.30
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentafluoro-[4-[4-(4-methylphenyl)-1,3-selenazol-2-yl]phenyl]-λ6-sulfane?
The IUPAC name of pentafluoro-[4-[4-(4-methylphenyl)-1,3-selenazol-2-yl]phenyl]-λ6-sulfane (CID 102334754) is pentafluoro-[4-[4-(4-methylphenyl)-1,3-selenazol-2-yl]phenyl]-λ6-sulfane.
What is the SMILES notation for pentafluoro-[4-[4-(4-methylphenyl)-1,3-selenazol-2-yl]phenyl]-λ6-sulfane?
The canonical SMILES for pentafluoro-[4-[4-(4-methylphenyl)-1,3-selenazol-2-yl]phenyl]-λ6-sulfane is Cc1ccc(-c2c[se]c(-c3ccc(S(F)(F)(F)(F)F)cc3)n2)cc1.
What is the InChIKey of pentafluoro-[4-[4-(4-methylphenyl)-1,3-selenazol-2-yl]phenyl]-λ6-sulfane?
The InChIKey is ACDLQAQUERJUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F5NSSe/c1-11-2-4-12(5-3-11)15-10-24-16(22-15)13-6-8-14(9-7-13)23(17,18,19,20)21/h2-10H,1H3.
What are the key properties of pentafluoro-[4-[4-(4-methylphenyl)-1,3-selenazol-2-yl]phenyl]-λ6-sulfane?
pentafluoro-[4-[4-(4-methylphenyl)-1,3-selenazol-2-yl]phenyl]-λ6-sulfane has a molecular weight of 424.30 g/mol, XLogP of 6.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-[4-[4-(4-methylphenyl)-1,3-selenazol-2-yl]phenyl]-λ6-sulfane is sourced from PubChem (CID 102334754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).