4-butylsulfanyl-2-(trifluoromethyl)benzonitrile

C12H12F3NS — CID 43615786

IUPAC4-butylsulfanyl-2-(trifluoromethyl)benzonitrile
SMILESCCCCSc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NS/c1-2-3-6-17-10-5-4-9(8-16)11(7-10)12(13,14)15/h4-5,7H,2-3,6H2,1H3
InChIKeyFQVZVSZPULBOJM-UHFFFAOYSA-N
MW259.30 g/mol
LogP4.47
Rot. Bonds4

About 4-butylsulfanyl-2-(trifluoromethyl)benzonitrile

4-butylsulfanyl-2-(trifluoromethyl)benzonitrile (PubChem CID 43615786) has the molecular formula C12H12F3NS and a molecular weight of 259.30 g/mol. Its IUPAC name is 4-butylsulfanyl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-butylsulfanyl-2-(trifluoromethyl)benzonitrile
PubChem CID43615786
Molecular FormulaC12H12F3NS
Molecular Weight259.30 g/mol
Exact Mass259.06
IUPAC Name4-butylsulfanyl-2-(trifluoromethyl)benzonitrile
SMILESCCCCSc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NS/c1-2-3-6-17-10-5-4-9(8-16)11(7-10)12(13,14)15/h4-5,7H,2-3,6H2,1H3
InChIKeyFQVZVSZPULBOJM-UHFFFAOYSA-N
XLogP4.47
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butylsulfanyl-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-butylsulfanyl-2-(trifluoromethyl)benzonitrile (CID 43615786) is 4-butylsulfanyl-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-butylsulfanyl-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-butylsulfanyl-2-(trifluoromethyl)benzonitrile is CCCCSc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-butylsulfanyl-2-(trifluoromethyl)benzonitrile?
The InChIKey is FQVZVSZPULBOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NS/c1-2-3-6-17-10-5-4-9(8-16)11(7-10)12(13,14)15/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 4-butylsulfanyl-2-(trifluoromethyl)benzonitrile?
4-butylsulfanyl-2-(trifluoromethyl)benzonitrile has a molecular weight of 259.30 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 43615786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).