4-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-(trifluoromethyl)benzonitrile

C14H8F3N3O2S — CID 133463752

IUPAC4-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-(trifluoromethyl)benzonitrile
SMILESCc1nc(Sc2ccc(C#N)c(C(F)(F)F)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H8F3N3O2S/c1-8-12(20(21)22)4-5-13(19-8)23-10-3-2-9(7-18)11(6-10)14(15,16)17/h2-6H,1H3
InChIKeyMNBWPFJLZNFIDX-UHFFFAOYSA-N
MW339.30 g/mol
LogP4.34
Rot. Bonds3

About 4-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-(trifluoromethyl)benzonitrile

4-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 133463752) has the molecular formula C14H8F3N3O2S and a molecular weight of 339.30 g/mol. Its IUPAC name is 4-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-(trifluoromethyl)benzonitrile
PubChem CID133463752
Molecular FormulaC14H8F3N3O2S
Molecular Weight339.30 g/mol
Exact Mass339.03
IUPAC Name4-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-(trifluoromethyl)benzonitrile
SMILESCc1nc(Sc2ccc(C#N)c(C(F)(F)F)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H8F3N3O2S/c1-8-12(20(21)22)4-5-13(19-8)23-10-3-2-9(7-18)11(6-10)14(15,16)17/h2-6H,1H3
InChIKeyMNBWPFJLZNFIDX-UHFFFAOYSA-N
XLogP4.34
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile
CID 61345687
4-phenylsulfanyl-2-(trifluoromethyl)benzonitrile
CID 43320745
4-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 91878548
2-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5-nitropyridine-3-carboxamide
CID 133463753
2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine-3-carbonitrile
CID 66940256
[4-cyano-3-(trifluoromethyl)phenyl] thiohypochlorite
CID 154965245
4-(1-methylpyrazol-4-yl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 61384680
4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-2-(trifluoromethyl)benzonitrile
CID 133463783
4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597
3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-2-ol
CID 103764768
1-iodo-4-(4-nitrophenyl)sulfanyl-2-(trifluoromethyl)benzene
CID 91877782
6-(4-methylphenyl)sulfanyl-3-nitropyridin-2-amine
CID 79016523

Frequently Asked Questions

What is the IUPAC name of 4-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-(trifluoromethyl)benzonitrile (CID 133463752) is 4-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-(trifluoromethyl)benzonitrile is Cc1nc(Sc2ccc(C#N)c(C(F)(F)F)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is MNBWPFJLZNFIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O2S/c1-8-12(20(21)22)4-5-13(19-8)23-10-3-2-9(7-18)11(6-10)14(15,16)17/h2-6H,1H3.
What are the key properties of 4-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-(trifluoromethyl)benzonitrile?
4-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 339.30 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 133463752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).