4-propylsulfanyl-2-(trifluoromethyl)benzonitrile

C11H10F3NS — CID 43138589

IUPAC4-propylsulfanyl-2-(trifluoromethyl)benzonitrile
SMILESCCCSc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C11H10F3NS/c1-2-5-16-9-4-3-8(7-15)10(6-9)11(12,13)14/h3-4,6H,2,5H2,1H3
InChIKeyCUMRETWHEPZEIN-UHFFFAOYSA-N
MW245.27 g/mol
LogP4.08
Rot. Bonds3

About 4-propylsulfanyl-2-(trifluoromethyl)benzonitrile

4-propylsulfanyl-2-(trifluoromethyl)benzonitrile (PubChem CID 43138589) has the molecular formula C11H10F3NS and a molecular weight of 245.27 g/mol. Its IUPAC name is 4-propylsulfanyl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-propylsulfanyl-2-(trifluoromethyl)benzonitrile
PubChem CID43138589
Molecular FormulaC11H10F3NS
Molecular Weight245.27 g/mol
Exact Mass245.05
IUPAC Name4-propylsulfanyl-2-(trifluoromethyl)benzonitrile
SMILESCCCSc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C11H10F3NS/c1-2-5-16-9-4-3-8(7-15)10(6-9)11(12,13)14/h3-4,6H,2,5H2,1H3
InChIKeyCUMRETWHEPZEIN-UHFFFAOYSA-N
XLogP4.08
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-propylsulfanyl-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-propylsulfanyl-2-(trifluoromethyl)benzonitrile (CID 43138589) is 4-propylsulfanyl-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-propylsulfanyl-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-propylsulfanyl-2-(trifluoromethyl)benzonitrile is CCCSc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-propylsulfanyl-2-(trifluoromethyl)benzonitrile?
The InChIKey is CUMRETWHEPZEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NS/c1-2-5-16-9-4-3-8(7-15)10(6-9)11(12,13)14/h3-4,6H,2,5H2,1H3.
What are the key properties of 4-propylsulfanyl-2-(trifluoromethyl)benzonitrile?
4-propylsulfanyl-2-(trifluoromethyl)benzonitrile has a molecular weight of 245.27 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propylsulfanyl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 43138589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).