2-[(5-chlorothiophen-2-yl)methyl]-2-[2-(trifluoromethylsulfanyl)ethyl]propanedinitrile

C11H8ClF3N2S2 — CID 25050055

IUPAC2-[(5-chlorothiophen-2-yl)methyl]-2-[2-(trifluoromethylsulfanyl)ethyl]propanedinitrile
SMILESN#CC(C#N)(CCSC(F)(F)F)Cc1ccc(Cl)s1
InChIInChI=1S/C11H8ClF3N2S2/c12-9-2-1-8(19-9)5-10(6-16,7-17)3-4-18-11(13,14)15/h1-2H,3-5H2
InChIKeyQZGSDNOABVOITP-UHFFFAOYSA-N
MW324.78 g/mol
LogP4.62
Rot. Bonds5

About 2-[(5-chlorothiophen-2-yl)methyl]-2-[2-(trifluoromethylsulfanyl)ethyl]propanedinitrile

2-[(5-chlorothiophen-2-yl)methyl]-2-[2-(trifluoromethylsulfanyl)ethyl]propanedinitrile (PubChem CID 25050055) has the molecular formula C11H8ClF3N2S2 and a molecular weight of 324.78 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)methyl]-2-[2-(trifluoromethylsulfanyl)ethyl]propanedinitrile.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)methyl]-2-[2-(trifluoromethylsulfanyl)ethyl]propanedinitrile
PubChem CID25050055
Molecular FormulaC11H8ClF3N2S2
Molecular Weight324.78 g/mol
Exact Mass323.98
IUPAC Name2-[(5-chlorothiophen-2-yl)methyl]-2-[2-(trifluoromethylsulfanyl)ethyl]propanedinitrile
SMILESN#CC(C#N)(CCSC(F)(F)F)Cc1ccc(Cl)s1
InChIInChI=1S/C11H8ClF3N2S2/c12-9-2-1-8(19-9)5-10(6-16,7-17)3-4-18-11(13,14)15/h1-2H,3-5H2
InChIKeyQZGSDNOABVOITP-UHFFFAOYSA-N
XLogP4.62
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.78
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl]-2-[2-(trifluoromethylsulfanyl)ethyl]propanedinitrile?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl]-2-[2-(trifluoromethylsulfanyl)ethyl]propanedinitrile (CID 25050055) is 2-[(5-chlorothiophen-2-yl)methyl]-2-[2-(trifluoromethylsulfanyl)ethyl]propanedinitrile.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)methyl]-2-[2-(trifluoromethylsulfanyl)ethyl]propanedinitrile?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)methyl]-2-[2-(trifluoromethylsulfanyl)ethyl]propanedinitrile is N#CC(C#N)(CCSC(F)(F)F)Cc1ccc(Cl)s1.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)methyl]-2-[2-(trifluoromethylsulfanyl)ethyl]propanedinitrile?
The InChIKey is QZGSDNOABVOITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N2S2/c12-9-2-1-8(19-9)5-10(6-16,7-17)3-4-18-11(13,14)15/h1-2H,3-5H2.
What are the key properties of 2-[(5-chlorothiophen-2-yl)methyl]-2-[2-(trifluoromethylsulfanyl)ethyl]propanedinitrile?
2-[(5-chlorothiophen-2-yl)methyl]-2-[2-(trifluoromethylsulfanyl)ethyl]propanedinitrile has a molecular weight of 324.78 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophen-2-yl)methyl]-2-[2-(trifluoromethylsulfanyl)ethyl]propanedinitrile is sourced from PubChem (CID 25050055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).