4-(3,5-dichlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile

C12H7Cl2NS2 — CID 2819782

IUPAC4-(3,5-dichlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile
SMILESCSc1scc(-c2cc(Cl)cc(Cl)c2)c1C#N
InChIInChI=1S/C12H7Cl2NS2/c1-16-12-10(5-15)11(6-17-12)7-2-8(13)4-9(14)3-7/h2-4,6H,1H3
InChIKeyWGONNJUSDZIEGO-UHFFFAOYSA-N
MW300.24 g/mol
LogP5.32
Rot. Bonds2

About 4-(3,5-dichlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile

4-(3,5-dichlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile (PubChem CID 2819782) has the molecular formula C12H7Cl2NS2 and a molecular weight of 300.24 g/mol. Its IUPAC name is 4-(3,5-dichlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(3,5-dichlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile
PubChem CID2819782
Molecular FormulaC12H7Cl2NS2
Molecular Weight300.24 g/mol
Exact Mass298.94
IUPAC Name4-(3,5-dichlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile
SMILESCSc1scc(-c2cc(Cl)cc(Cl)c2)c1C#N
InChIInChI=1S/C12H7Cl2NS2/c1-16-12-10(5-15)11(6-17-12)7-2-8(13)4-9(14)3-7/h2-4,6H,1H3
InChIKeyWGONNJUSDZIEGO-UHFFFAOYSA-N
XLogP5.32
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.24
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile?
The IUPAC name of 4-(3,5-dichlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile (CID 2819782) is 4-(3,5-dichlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile.
What is the SMILES notation for 4-(3,5-dichlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile?
The canonical SMILES for 4-(3,5-dichlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile is CSc1scc(-c2cc(Cl)cc(Cl)c2)c1C#N.
What is the InChIKey of 4-(3,5-dichlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile?
The InChIKey is WGONNJUSDZIEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2NS2/c1-16-12-10(5-15)11(6-17-12)7-2-8(13)4-9(14)3-7/h2-4,6H,1H3.
What are the key properties of 4-(3,5-dichlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile?
4-(3,5-dichlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile has a molecular weight of 300.24 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile is sourced from PubChem (CID 2819782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).