4-(cyclopropylmethylsulfanyl)-2-(trifluoromethyl)benzonitrile

C12H10F3NS — CID 44564657

IUPAC4-(cyclopropylmethylsulfanyl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(SCC2CC2)cc1C(F)(F)F
InChIInChI=1S/C12H10F3NS/c13-12(14,15)11-5-10(4-3-9(11)6-16)17-7-8-1-2-8/h3-5,8H,1-2,7H2
InChIKeyZVICGEBBYBNKII-UHFFFAOYSA-N
MW257.28 g/mol
LogP4.08
Rot. Bonds3

About 4-(cyclopropylmethylsulfanyl)-2-(trifluoromethyl)benzonitrile

4-(cyclopropylmethylsulfanyl)-2-(trifluoromethyl)benzonitrile (PubChem CID 44564657) has the molecular formula C12H10F3NS and a molecular weight of 257.28 g/mol. Its IUPAC name is 4-(cyclopropylmethylsulfanyl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(cyclopropylmethylsulfanyl)-2-(trifluoromethyl)benzonitrile
PubChem CID44564657
Molecular FormulaC12H10F3NS
Molecular Weight257.28 g/mol
Exact Mass257.05
IUPAC Name4-(cyclopropylmethylsulfanyl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(SCC2CC2)cc1C(F)(F)F
InChIInChI=1S/C12H10F3NS/c13-12(14,15)11-5-10(4-3-9(11)6-16)17-7-8-1-2-8/h3-5,8H,1-2,7H2
InChIKeyZVICGEBBYBNKII-UHFFFAOYSA-N
XLogP4.08
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
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-(cyclopropylmethylsulfanyl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(cyclopropylmethylsulfanyl)-2-(trifluoromethyl)benzonitrile (CID 44564657) is 4-(cyclopropylmethylsulfanyl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(cyclopropylmethylsulfanyl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(cyclopropylmethylsulfanyl)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(SCC2CC2)cc1C(F)(F)F.
What is the InChIKey of 4-(cyclopropylmethylsulfanyl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is ZVICGEBBYBNKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NS/c13-12(14,15)11-5-10(4-3-9(11)6-16)17-7-8-1-2-8/h3-5,8H,1-2,7H2.
What are the key properties of 4-(cyclopropylmethylsulfanyl)-2-(trifluoromethyl)benzonitrile?
4-(cyclopropylmethylsulfanyl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 257.28 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-(cyclopropylmethylsulfanyl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 44564657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).