3-[2-(trifluoromethylsulfanyl)acetyl]benzonitrile

C10H6F3NOS — CID 122399697

IUPAC3-[2-(trifluoromethylsulfanyl)acetyl]benzonitrile
SMILESN#Cc1cccc(C(=O)CSC(F)(F)F)c1
InChIInChI=1S/C10H6F3NOS/c11-10(12,13)16-6-9(15)8-3-1-2-7(4-8)5-14/h1-4H,6H2
InChIKeyZWLQUZKYQHEGLJ-UHFFFAOYSA-N
MW245.22 g/mol
LogP2.99
Rot. Bonds3

About 3-[2-(trifluoromethylsulfanyl)acetyl]benzonitrile

3-[2-(trifluoromethylsulfanyl)acetyl]benzonitrile (PubChem CID 122399697) has the molecular formula C10H6F3NOS and a molecular weight of 245.22 g/mol. Its IUPAC name is 3-[2-(trifluoromethylsulfanyl)acetyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(trifluoromethylsulfanyl)acetyl]benzonitrile
PubChem CID122399697
Molecular FormulaC10H6F3NOS
Molecular Weight245.22 g/mol
Exact Mass245.01
IUPAC Name3-[2-(trifluoromethylsulfanyl)acetyl]benzonitrile
SMILESN#Cc1cccc(C(=O)CSC(F)(F)F)c1
InChIInChI=1S/C10H6F3NOS/c11-10(12,13)16-6-9(15)8-3-1-2-7(4-8)5-14/h1-4H,6H2
InChIKeyZWLQUZKYQHEGLJ-UHFFFAOYSA-N
XLogP2.99
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethylsulfanyl)acetyl]benzonitrile?
The IUPAC name of 3-[2-(trifluoromethylsulfanyl)acetyl]benzonitrile (CID 122399697) is 3-[2-(trifluoromethylsulfanyl)acetyl]benzonitrile.
What is the SMILES notation for 3-[2-(trifluoromethylsulfanyl)acetyl]benzonitrile?
The canonical SMILES for 3-[2-(trifluoromethylsulfanyl)acetyl]benzonitrile is N#Cc1cccc(C(=O)CSC(F)(F)F)c1.
What is the InChIKey of 3-[2-(trifluoromethylsulfanyl)acetyl]benzonitrile?
The InChIKey is ZWLQUZKYQHEGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NOS/c11-10(12,13)16-6-9(15)8-3-1-2-7(4-8)5-14/h1-4H,6H2.
What are the key properties of 3-[2-(trifluoromethylsulfanyl)acetyl]benzonitrile?
3-[2-(trifluoromethylsulfanyl)acetyl]benzonitrile has a molecular weight of 245.22 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethylsulfanyl)acetyl]benzonitrile is sourced from PubChem (CID 122399697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).