4-(2-ethylsulfonylethylsulfanyl)-2-(trifluoromethyl)benzonitrile

C12H12F3NO2S2 — CID 75450781

IUPAC4-(2-ethylsulfonylethylsulfanyl)-2-(trifluoromethyl)benzonitrile
SMILESCCS(=O)(=O)CCSc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO2S2/c1-2-20(17,18)6-5-19-10-4-3-9(8-16)11(7-10)12(13,14)15/h3-4,7H,2,5-6H2,1H3
InChIKeyHFOFYDRRAULJHM-UHFFFAOYSA-N
MW323.36 g/mol
LogP3.10
Rot. Bonds5

About 4-(2-ethylsulfonylethylsulfanyl)-2-(trifluoromethyl)benzonitrile

4-(2-ethylsulfonylethylsulfanyl)-2-(trifluoromethyl)benzonitrile (PubChem CID 75450781) has the molecular formula C12H12F3NO2S2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 4-(2-ethylsulfonylethylsulfanyl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(2-ethylsulfonylethylsulfanyl)-2-(trifluoromethyl)benzonitrile
PubChem CID75450781
Molecular FormulaC12H12F3NO2S2
Molecular Weight323.36 g/mol
Exact Mass323.03
IUPAC Name4-(2-ethylsulfonylethylsulfanyl)-2-(trifluoromethyl)benzonitrile
SMILESCCS(=O)(=O)CCSc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO2S2/c1-2-20(17,18)6-5-19-10-4-3-9(8-16)11(7-10)12(13,14)15/h3-4,7H,2,5-6H2,1H3
InChIKeyHFOFYDRRAULJHM-UHFFFAOYSA-N
XLogP3.10
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;4-propylsulfanyl-2-(trifluoromethyl)benzonitrile
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4-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)benzonitrile
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4-(3-chloro-2-methylpropyl)sulfanyl-2-(trifluoromethyl)benzonitrile
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[4-cyano-3-(trifluoromethyl)phenyl] thiohypochlorite
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4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile
CID 84599296
2-(4-cyano-3-methylphenyl)sulfanylethanesulfonamide
CID 81276418
[4-(2-methylsulfonylethylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine
CID 55246228
4-phenylsulfanyl-2-(trifluoromethyl)benzonitrile
CID 43320745
4-(diethylamino)-2-(trifluoromethyl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylsulfonylethylsulfanyl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(2-ethylsulfonylethylsulfanyl)-2-(trifluoromethyl)benzonitrile (CID 75450781) is 4-(2-ethylsulfonylethylsulfanyl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(2-ethylsulfonylethylsulfanyl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(2-ethylsulfonylethylsulfanyl)-2-(trifluoromethyl)benzonitrile is CCS(=O)(=O)CCSc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2-ethylsulfonylethylsulfanyl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is HFOFYDRRAULJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2S2/c1-2-20(17,18)6-5-19-10-4-3-9(8-16)11(7-10)12(13,14)15/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 4-(2-ethylsulfonylethylsulfanyl)-2-(trifluoromethyl)benzonitrile?
4-(2-ethylsulfonylethylsulfanyl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 323.36 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylsulfonylethylsulfanyl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 75450781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).