3-[4-(trifluoromethylsulfanyl)phenyl]propanenitrile

C10H8F3NS — CID 53434468

IUPAC3-[4-(trifluoromethylsulfanyl)phenyl]propanenitrile
SMILESN#CCCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C10H8F3NS/c11-10(12,13)15-9-5-3-8(4-6-9)2-1-7-14/h3-6H,1-2H2
InChIKeyPQQCLFXQBNBBFT-UHFFFAOYSA-N
MW231.24 g/mol
LogP3.75
Rot. Bonds3

About 3-[4-(trifluoromethylsulfanyl)phenyl]propanenitrile

3-[4-(trifluoromethylsulfanyl)phenyl]propanenitrile (PubChem CID 53434468) has the molecular formula C10H8F3NS and a molecular weight of 231.24 g/mol. Its IUPAC name is 3-[4-(trifluoromethylsulfanyl)phenyl]propanenitrile.

Molecular Properties

Compound Name3-[4-(trifluoromethylsulfanyl)phenyl]propanenitrile
PubChem CID53434468
Molecular FormulaC10H8F3NS
Molecular Weight231.24 g/mol
Exact Mass231.03
IUPAC Name3-[4-(trifluoromethylsulfanyl)phenyl]propanenitrile
SMILESN#CCCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C10H8F3NS/c11-10(12,13)15-9-5-3-8(4-6-9)2-1-7-14/h3-6H,1-2H2
InChIKeyPQQCLFXQBNBBFT-UHFFFAOYSA-N
XLogP3.75
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(Isopropylthio)-2-(trifluoromethyl)benzonitrile
CID 44157043
4-(Methylthio)benzonitrile
CID 590960
4-(Propylthio)-2-(trifluoromethyl)benzonitrile
CID 43138589
4-(Butylthio)-2-(trifluoromethyl)benzonitrile
CID 43615786
4-(Isopentylthio)-2-(trifluoromethyl)benzonitrile
CID 44564659
4-(o-Tolylthio)-2-(trifluoromethyl)benzonitrile
CID 44565202
4-Cyclohexylthio-benzonitrile
CID 58495647
p-Toluenesulphenyl cyanide
CID 1277670
4-(Trifluoromethylsulphonyl)benzonitrile
CID 2777824
4-(Trifluoromethylthio)toluene
CID 2777908
4-((Trifluoromethyl)sulfanyl)benzonitrile
CID 2779343
4-(Tert-butylsulfanyl)benzonitrile
CID 14950093

Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethylsulfanyl)phenyl]propanenitrile?
The IUPAC name of 3-[4-(trifluoromethylsulfanyl)phenyl]propanenitrile (CID 53434468) is 3-[4-(trifluoromethylsulfanyl)phenyl]propanenitrile.
What is the SMILES notation for 3-[4-(trifluoromethylsulfanyl)phenyl]propanenitrile?
The canonical SMILES for 3-[4-(trifluoromethylsulfanyl)phenyl]propanenitrile is N#CCCc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 3-[4-(trifluoromethylsulfanyl)phenyl]propanenitrile?
The InChIKey is PQQCLFXQBNBBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NS/c11-10(12,13)15-9-5-3-8(4-6-9)2-1-7-14/h3-6H,1-2H2.
What are the key properties of 3-[4-(trifluoromethylsulfanyl)phenyl]propanenitrile?
3-[4-(trifluoromethylsulfanyl)phenyl]propanenitrile has a molecular weight of 231.24 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethylsulfanyl)phenyl]propanenitrile is sourced from PubChem (CID 53434468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).