2-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carbonitrile

C13H8F3NS2 — CID 2819804

IUPAC2-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carbonitrile
SMILESCSc1scc(-c2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C13H8F3NS2/c1-18-12-10(6-17)11(7-19-12)8-3-2-4-9(5-8)13(14,15)16/h2-5,7H,1H3
InChIKeyIYHPSDHQMFEXRE-UHFFFAOYSA-N
MW299.34 g/mol
LogP5.03
Rot. Bonds2

About 2-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carbonitrile

2-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carbonitrile (PubChem CID 2819804) has the molecular formula C13H8F3NS2 and a molecular weight of 299.34 g/mol. Its IUPAC name is 2-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carbonitrile
PubChem CID2819804
Molecular FormulaC13H8F3NS2
Molecular Weight299.34 g/mol
Exact Mass299.01
IUPAC Name2-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carbonitrile
SMILESCSc1scc(-c2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C13H8F3NS2/c1-18-12-10(6-17)11(7-19-12)8-3-2-4-9(5-8)13(14,15)16/h2-5,7H,1H3
InChIKeyIYHPSDHQMFEXRE-UHFFFAOYSA-N
XLogP5.03
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.34
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carbonitrile?
The IUPAC name of 2-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carbonitrile (CID 2819804) is 2-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carbonitrile is CSc1scc(-c2cccc(C(F)(F)F)c2)c1C#N.
What is the InChIKey of 2-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carbonitrile?
The InChIKey is IYHPSDHQMFEXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NS2/c1-18-12-10(6-17)11(7-19-12)8-3-2-4-9(5-8)13(14,15)16/h2-5,7H,1H3.
What are the key properties of 2-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carbonitrile?
2-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carbonitrile has a molecular weight of 299.34 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]thiophene-3-carbonitrile is sourced from PubChem (CID 2819804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).