4-(3-methylbutylsulfanyl)-2-(trifluoromethyl)benzonitrile

C13H14F3NS — CID 44564659

IUPAC4-(3-methylbutylsulfanyl)-2-(trifluoromethyl)benzonitrile
SMILESCC(C)CCSc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C13H14F3NS/c1-9(2)5-6-18-11-4-3-10(8-17)12(7-11)13(14,15)16/h3-4,7,9H,5-6H2,1-2H3
InChIKeyJCLWLTZDKYNAQH-UHFFFAOYSA-N
MW273.32 g/mol
LogP4.72
Rot. Bonds4

About 4-(3-methylbutylsulfanyl)-2-(trifluoromethyl)benzonitrile

4-(3-methylbutylsulfanyl)-2-(trifluoromethyl)benzonitrile (PubChem CID 44564659) has the molecular formula C13H14F3NS and a molecular weight of 273.32 g/mol. Its IUPAC name is 4-(3-methylbutylsulfanyl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(3-methylbutylsulfanyl)-2-(trifluoromethyl)benzonitrile
PubChem CID44564659
Molecular FormulaC13H14F3NS
Molecular Weight273.32 g/mol
Exact Mass273.08
IUPAC Name4-(3-methylbutylsulfanyl)-2-(trifluoromethyl)benzonitrile
SMILESCC(C)CCSc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C13H14F3NS/c1-9(2)5-6-18-11-4-3-10(8-17)12(7-11)13(14,15)16/h3-4,7,9H,5-6H2,1-2H3
InChIKeyJCLWLTZDKYNAQH-UHFFFAOYSA-N
XLogP4.72
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutylsulfanyl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(3-methylbutylsulfanyl)-2-(trifluoromethyl)benzonitrile (CID 44564659) is 4-(3-methylbutylsulfanyl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(3-methylbutylsulfanyl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(3-methylbutylsulfanyl)-2-(trifluoromethyl)benzonitrile is CC(C)CCSc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(3-methylbutylsulfanyl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is JCLWLTZDKYNAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NS/c1-9(2)5-6-18-11-4-3-10(8-17)12(7-11)13(14,15)16/h3-4,7,9H,5-6H2,1-2H3.
What are the key properties of 4-(3-methylbutylsulfanyl)-2-(trifluoromethyl)benzonitrile?
4-(3-methylbutylsulfanyl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 273.32 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutylsulfanyl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 44564659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).