ethane;4-propylsulfanyl-2-(trifluoromethyl)benzonitrile

C13H16F3NS — CID 156868093

IUPACethane;4-propylsulfanyl-2-(trifluoromethyl)benzonitrile
SMILESCC.CCCSc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C11H10F3NS.C2H6/c1-2-5-16-9-4-3-8(7-15)10(6-9)11(12,13)14;1-2/h3-4,6H,2,5H2,1H3;1-2H3
InChIKeyKUVUSMBVPZLUGM-UHFFFAOYSA-N
MW275.34 g/mol
LogP5.11
Rot. Bonds3

About ethane;4-propylsulfanyl-2-(trifluoromethyl)benzonitrile

ethane;4-propylsulfanyl-2-(trifluoromethyl)benzonitrile (PubChem CID 156868093) has the molecular formula C13H16F3NS and a molecular weight of 275.34 g/mol. Its IUPAC name is ethane;4-propylsulfanyl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Nameethane;4-propylsulfanyl-2-(trifluoromethyl)benzonitrile
PubChem CID156868093
Molecular FormulaC13H16F3NS
Molecular Weight275.34 g/mol
Exact Mass275.10
IUPAC Nameethane;4-propylsulfanyl-2-(trifluoromethyl)benzonitrile
SMILESCC.CCCSc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C11H10F3NS.C2H6/c1-2-5-16-9-4-3-8(7-15)10(6-9)11(12,13)14;1-2/h3-4,6H,2,5H2,1H3;1-2H3
InChIKeyKUVUSMBVPZLUGM-UHFFFAOYSA-N
XLogP5.11
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.34
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-ethylsulfonylethylsulfanyl)-2-(trifluoromethyl)benzonitrile
CID 75450781
4-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)benzonitrile
CID 63857734
4-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 91878548
4-(3-chloro-2-methylpropyl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 66103565
[4-cyano-3-(trifluoromethyl)phenyl] thiohypochlorite
CID 154965245
4-phenylsulfanyl-2-(trifluoromethyl)benzonitrile
CID 43320745
4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile
CID 84599296
4-butyl-2-(trifluoromethyl)benzonitrile
CID 142021145
4-(diethylamino)-2-(trifluoromethyl)benzonitrile
CID 11356913
4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597
4-(dibutylamino)-2-(trifluoromethyl)benzonitrile
CID 11392366
4-[methyl(propyl)amino]-2-(trifluoromethyl)benzonitrile
CID 43271422

Frequently Asked Questions

What is the IUPAC name of ethane;4-propylsulfanyl-2-(trifluoromethyl)benzonitrile?
The IUPAC name of ethane;4-propylsulfanyl-2-(trifluoromethyl)benzonitrile (CID 156868093) is ethane;4-propylsulfanyl-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for ethane;4-propylsulfanyl-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for ethane;4-propylsulfanyl-2-(trifluoromethyl)benzonitrile is CC.CCCSc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of ethane;4-propylsulfanyl-2-(trifluoromethyl)benzonitrile?
The InChIKey is KUVUSMBVPZLUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NS.C2H6/c1-2-5-16-9-4-3-8(7-15)10(6-9)11(12,13)14;1-2/h3-4,6H,2,5H2,1H3;1-2H3.
What are the key properties of ethane;4-propylsulfanyl-2-(trifluoromethyl)benzonitrile?
ethane;4-propylsulfanyl-2-(trifluoromethyl)benzonitrile has a molecular weight of 275.34 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-propylsulfanyl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 156868093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).