4-tert-butylsulfanyl-2-(trifluoromethyl)benzonitrile

C12H12F3NS — CID 43138588

IUPAC4-tert-butylsulfanyl-2-(trifluoromethyl)benzonitrile
SMILESCC(C)(C)Sc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NS/c1-11(2,3)17-9-5-4-8(7-16)10(6-9)12(13,14)15/h4-6H,1-3H3
InChIKeyDDMSQPRXUGDCJS-UHFFFAOYSA-N
MW259.30 g/mol
LogP4.47
Rot. Bonds1

About 4-tert-butylsulfanyl-2-(trifluoromethyl)benzonitrile

4-tert-butylsulfanyl-2-(trifluoromethyl)benzonitrile (PubChem CID 43138588) has the molecular formula C12H12F3NS and a molecular weight of 259.30 g/mol. Its IUPAC name is 4-tert-butylsulfanyl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-tert-butylsulfanyl-2-(trifluoromethyl)benzonitrile
PubChem CID43138588
Molecular FormulaC12H12F3NS
Molecular Weight259.30 g/mol
Exact Mass259.06
IUPAC Name4-tert-butylsulfanyl-2-(trifluoromethyl)benzonitrile
SMILESCC(C)(C)Sc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NS/c1-11(2,3)17-9-5-4-8(7-16)10(6-9)12(13,14)15/h4-6H,1-3H3
InChIKeyDDMSQPRXUGDCJS-UHFFFAOYSA-N
XLogP4.47
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfanyl-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-tert-butylsulfanyl-2-(trifluoromethyl)benzonitrile (CID 43138588) is 4-tert-butylsulfanyl-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-tert-butylsulfanyl-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-tert-butylsulfanyl-2-(trifluoromethyl)benzonitrile is CC(C)(C)Sc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-tert-butylsulfanyl-2-(trifluoromethyl)benzonitrile?
The InChIKey is DDMSQPRXUGDCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NS/c1-11(2,3)17-9-5-4-8(7-16)10(6-9)12(13,14)15/h4-6H,1-3H3.
What are the key properties of 4-tert-butylsulfanyl-2-(trifluoromethyl)benzonitrile?
4-tert-butylsulfanyl-2-(trifluoromethyl)benzonitrile has a molecular weight of 259.30 g/mol, XLogP of 4.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfanyl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 43138588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).