3-(trifluoromethylsulfanylmethyl)benzonitrile

C9H6F3NS — CID 10130623

IUPAC3-(trifluoromethylsulfanylmethyl)benzonitrile
SMILESN#Cc1cccc(CSC(F)(F)F)c1
InChIInChI=1S/C9H6F3NS/c10-9(11,12)14-6-8-3-1-2-7(4-8)5-13/h1-4H,6H2
InChIKeyBVHLJHKMQIYGLS-UHFFFAOYSA-N
MW217.22 g/mol
LogP3.31
Rot. Bonds2

About 3-(trifluoromethylsulfanylmethyl)benzonitrile

3-(trifluoromethylsulfanylmethyl)benzonitrile (PubChem CID 10130623) has the molecular formula C9H6F3NS and a molecular weight of 217.22 g/mol. Its IUPAC name is 3-(trifluoromethylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name3-(trifluoromethylsulfanylmethyl)benzonitrile
PubChem CID10130623
Molecular FormulaC9H6F3NS
Molecular Weight217.22 g/mol
Exact Mass217.02
IUPAC Name3-(trifluoromethylsulfanylmethyl)benzonitrile
SMILESN#Cc1cccc(CSC(F)(F)F)c1
InChIInChI=1S/C9H6F3NS/c10-9(11,12)14-6-8-3-1-2-7(4-8)5-13/h1-4H,6H2
InChIKeyBVHLJHKMQIYGLS-UHFFFAOYSA-N
XLogP3.31
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethylsulfanylmethyl)benzonitrile?
The IUPAC name of 3-(trifluoromethylsulfanylmethyl)benzonitrile (CID 10130623) is 3-(trifluoromethylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 3-(trifluoromethylsulfanylmethyl)benzonitrile?
The canonical SMILES for 3-(trifluoromethylsulfanylmethyl)benzonitrile is N#Cc1cccc(CSC(F)(F)F)c1.
What is the InChIKey of 3-(trifluoromethylsulfanylmethyl)benzonitrile?
The InChIKey is BVHLJHKMQIYGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NS/c10-9(11,12)14-6-8-3-1-2-7(4-8)5-13/h1-4H,6H2.
What are the key properties of 3-(trifluoromethylsulfanylmethyl)benzonitrile?
3-(trifluoromethylsulfanylmethyl)benzonitrile has a molecular weight of 217.22 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 10130623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).