2-methyl-2-[2-methyl-2-(2-nitrophenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropanoyl]propanedinitrile

C21H16F3N3O3S2 — CID 22354906

IUPAC2-methyl-2-[2-methyl-2-(2-nitrophenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropanoyl]propanedinitrile
SMILESCC(C#N)(C#N)C(=O)C(C)(CSc1ccc(C(F)(F)F)cc1)Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H16F3N3O3S2/c1-19(11-25,12-26)18(28)20(2,32-17-6-4-3-5-16(17)27(29)30)13-31-15-9-7-14(8-10-15)21(22,23)24/h3-10H,13H2,1-2H3
InChIKeyQGCIQQFGCFLDBO-UHFFFAOYSA-N
MW479.51 g/mol
LogP5.88
Rot. Bonds8

About 2-methyl-2-[2-methyl-2-(2-nitrophenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropanoyl]propanedinitrile

2-methyl-2-[2-methyl-2-(2-nitrophenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropanoyl]propanedinitrile (PubChem CID 22354906) 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-nitrophenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropanoyl]propanedinitrile.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-2-(2-nitrophenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropanoyl]propanedinitrile
PubChem CID22354906
Molecular FormulaC21H16F3N3O3S2
Molecular Weight479.51 g/mol
Exact Mass479.06
IUPAC Name2-methyl-2-[2-methyl-2-(2-nitrophenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropanoyl]propanedinitrile
SMILESCC(C#N)(C#N)C(=O)C(C)(CSc1ccc(C(F)(F)F)cc1)Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H16F3N3O3S2/c1-19(11-25,12-26)18(28)20(2,32-17-6-4-3-5-16(17)27(29)30)13-31-15-9-7-14(8-10-15)21(22,23)24/h3-10H,13H2,1-2H3
InChIKeyQGCIQQFGCFLDBO-UHFFFAOYSA-N
XLogP5.88
TPSA107.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.51
LogP ≤ 55.88
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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Related Compounds

4-[(2,2-dimethyl-4-oxo-3H-thiopyran-6-yl)sulfanyl]-3-nitrobenzonitrile
CID 2820429
1-[2-Nitro-4-(trifluoromethyl)phenyl]sulfanylpropan-2-one
CID 2807610
2-{[2-Nitro-4-(trifluoromethyl)phenyl]sulfanyl}cyclohexanone
CID 4688021
2-Methyl-2-[2-methyl-2-[2-nitro-5-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfanylpropanoyl]propanedinitrile
CID 22904841
2-Methyl-2-[2-methyl-3-[2-nitro-5-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfanylpropanoyl]propanedinitrile
CID 88374916
(2S)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylcyclohexan-1-one
CID 822422
(2R)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylcyclohexan-1-one
CID 822423
4-[1-(4-Fluorophenyl)ethylsulfanyl]-3-nitrobenzonitrile
CID 133574807
4-[2-Nitro-4-(trifluoromethyl)phenyl]sulfanylbenzonitrile
CID 166191512
4-(2-Heptylthioethylthio)-3-nitrobenzenecarbonitrile
CID 3436501
4-[6-(4-Cyano-2-nitrophenylthio)hexylthio]-3-nitrobenzenecarbonitrile
CID 3651861

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-2-(2-nitrophenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropanoyl]propanedinitrile?
The IUPAC name of 2-methyl-2-[2-methyl-2-(2-nitrophenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropanoyl]propanedinitrile (CID 22354906) is 2-methyl-2-[2-methyl-2-(2-nitrophenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropanoyl]propanedinitrile.
What is the SMILES notation for 2-methyl-2-[2-methyl-2-(2-nitrophenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropanoyl]propanedinitrile?
The canonical SMILES for 2-methyl-2-[2-methyl-2-(2-nitrophenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropanoyl]propanedinitrile is CC(C#N)(C#N)C(=O)C(C)(CSc1ccc(C(F)(F)F)cc1)Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-2-[2-methyl-2-(2-nitrophenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropanoyl]propanedinitrile?
The InChIKey is QGCIQQFGCFLDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3S2/c1-19(11-25,12-26)18(28)20(2,32-17-6-4-3-5-16(17)27(29)30)13-31-15-9-7-14(8-10-15)21(22,23)24/h3-10H,13H2,1-2H3.
What are the key properties of 2-methyl-2-[2-methyl-2-(2-nitrophenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropanoyl]propanedinitrile?
2-methyl-2-[2-methyl-2-(2-nitrophenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropanoyl]propanedinitrile has a molecular weight of 479.51 g/mol, XLogP of 5.88, 8 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-nitrophenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropanoyl]propanedinitrile is sourced from PubChem (CID 22354906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).