4-(oxan-4-ylsulfanyl)-2-(trifluoromethyl)benzonitrile

C13H12F3NOS — CID 62996609

IUPAC4-(oxan-4-ylsulfanyl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(SC2CCOCC2)cc1C(F)(F)F
InChIInChI=1S/C13H12F3NOS/c14-13(15,16)12-7-11(2-1-9(12)8-17)19-10-3-5-18-6-4-10/h1-2,7,10H,3-6H2
InChIKeyJSXBLYHFIKPSGJ-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.85
Rot. Bonds2

About 4-(oxan-4-ylsulfanyl)-2-(trifluoromethyl)benzonitrile

4-(oxan-4-ylsulfanyl)-2-(trifluoromethyl)benzonitrile (PubChem CID 62996609) has the molecular formula C13H12F3NOS and a molecular weight of 287.31 g/mol. Its IUPAC name is 4-(oxan-4-ylsulfanyl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(oxan-4-ylsulfanyl)-2-(trifluoromethyl)benzonitrile
PubChem CID62996609
Molecular FormulaC13H12F3NOS
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name4-(oxan-4-ylsulfanyl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(SC2CCOCC2)cc1C(F)(F)F
InChIInChI=1S/C13H12F3NOS/c14-13(15,16)12-7-11(2-1-9(12)8-17)19-10-3-5-18-6-4-10/h1-2,7,10H,3-6H2
InChIKeyJSXBLYHFIKPSGJ-UHFFFAOYSA-N
XLogP3.85
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[methyl(oxan-4-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 43611169
[4-cyano-3-(trifluoromethyl)phenyl] thiohypochlorite
CID 154965245
4-methyl-2-(oxan-4-ylsulfanyl)benzonitrile
CID 55211570
4-phenylsulfanyl-2-(trifluoromethyl)benzonitrile
CID 43320745
5-(2-methyloxolan-3-yl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 107749260
4-[[(1R)-3-hydroxy-1-(oxan-4-yl)propyl]amino]-2-(trifluoromethyl)benzonitrile
CID 97308345
4-(oxan-3-ylamino)-2-(trifluoromethyl)benzonitrile
CID 63361800
ethane;4-propylsulfanyl-2-(trifluoromethyl)benzonitrile
CID 156868093
4-(3-chloro-2-methylpropyl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 66103565
4-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 91878548
4-(1-methylpyrazol-4-yl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 61384680
4-cyclobutyloxy-2-(trifluoromethyl)benzonitrile
CID 46181472

Frequently Asked Questions

What is the IUPAC name of 4-(oxan-4-ylsulfanyl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(oxan-4-ylsulfanyl)-2-(trifluoromethyl)benzonitrile (CID 62996609) is 4-(oxan-4-ylsulfanyl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(oxan-4-ylsulfanyl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(oxan-4-ylsulfanyl)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(SC2CCOCC2)cc1C(F)(F)F.
What is the InChIKey of 4-(oxan-4-ylsulfanyl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is JSXBLYHFIKPSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NOS/c14-13(15,16)12-7-11(2-1-9(12)8-17)19-10-3-5-18-6-4-10/h1-2,7,10H,3-6H2.
What are the key properties of 4-(oxan-4-ylsulfanyl)-2-(trifluoromethyl)benzonitrile?
4-(oxan-4-ylsulfanyl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 287.31 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-ylsulfanyl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 62996609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).