2-methyl-2-[2-methyl-2-[2-nitro-5-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfanylpropanoyl]propanedinitrile

C21H16F3N3O3S2 — CID 22904841

IUPAC2-methyl-2-[2-methyl-2-[2-nitro-5-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfanylpropanoyl]propanedinitrile
SMILESCC(C#N)(C#N)C(=O)C(C)(C)Sc1cc(Sc2ccc(C(F)(F)F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H16F3N3O3S2/c1-19(2,18(28)20(3,11-25)12-26)32-17-10-15(8-9-16(17)27(29)30)31-14-6-4-13(5-7-14)21(22,23)24/h4-10H,1-3H3
InChIKeyROIXELDYVMPITJ-UHFFFAOYSA-N
MW479.51 g/mol
LogP6.26
Rot. Bonds7

About 2-methyl-2-[2-methyl-2-[2-nitro-5-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfanylpropanoyl]propanedinitrile

2-methyl-2-[2-methyl-2-[2-nitro-5-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfanylpropanoyl]propanedinitrile (PubChem CID 22904841) has the molecular formula C21H16F3N3O3S2 and a molecular weight of 479.51 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-2-[2-nitro-5-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfanylpropanoyl]propanedinitrile.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-2-[2-nitro-5-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfanylpropanoyl]propanedinitrile
PubChem CID22904841
Molecular FormulaC21H16F3N3O3S2
Molecular Weight479.51 g/mol
Exact Mass479.06
IUPAC Name2-methyl-2-[2-methyl-2-[2-nitro-5-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfanylpropanoyl]propanedinitrile
SMILESCC(C#N)(C#N)C(=O)C(C)(C)Sc1cc(Sc2ccc(C(F)(F)F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H16F3N3O3S2/c1-19(2,18(28)20(3,11-25)12-26)32-17-10-15(8-9-16(17)27(29)30)31-14-6-4-13(5-7-14)21(22,23)24/h4-10H,1-3H3
InChIKeyROIXELDYVMPITJ-UHFFFAOYSA-N
XLogP6.26
TPSA107.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.51
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-2-[2-nitro-5-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfanylpropanoyl]propanedinitrile?
The IUPAC name of 2-methyl-2-[2-methyl-2-[2-nitro-5-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfanylpropanoyl]propanedinitrile (CID 22904841) is 2-methyl-2-[2-methyl-2-[2-nitro-5-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfanylpropanoyl]propanedinitrile.
What is the SMILES notation for 2-methyl-2-[2-methyl-2-[2-nitro-5-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfanylpropanoyl]propanedinitrile?
The canonical SMILES for 2-methyl-2-[2-methyl-2-[2-nitro-5-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfanylpropanoyl]propanedinitrile is CC(C#N)(C#N)C(=O)C(C)(C)Sc1cc(Sc2ccc(C(F)(F)F)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-2-[2-methyl-2-[2-nitro-5-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfanylpropanoyl]propanedinitrile?
The InChIKey is ROIXELDYVMPITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3S2/c1-19(2,18(28)20(3,11-25)12-26)32-17-10-15(8-9-16(17)27(29)30)31-14-6-4-13(5-7-14)21(22,23)24/h4-10H,1-3H3.
What are the key properties of 2-methyl-2-[2-methyl-2-[2-nitro-5-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfanylpropanoyl]propanedinitrile?
2-methyl-2-[2-methyl-2-[2-nitro-5-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfanylpropanoyl]propanedinitrile has a molecular weight of 479.51 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-methyl-2-[2-nitro-5-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfanylpropanoyl]propanedinitrile is sourced from PubChem (CID 22904841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).