5-chloro-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile

C12H7Cl2NS2 — CID 2819790

IUPAC5-chloro-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile
SMILESCSc1sc(Cl)c(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C12H7Cl2NS2/c1-16-12-9(6-15)10(11(14)17-12)7-2-4-8(13)5-3-7/h2-5H,1H3
InChIKeyKRXLCJZKUBFCGG-UHFFFAOYSA-N
MW300.24 g/mol
LogP5.32
Rot. Bonds2

About 5-chloro-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile

5-chloro-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile (PubChem CID 2819790) has the molecular formula C12H7Cl2NS2 and a molecular weight of 300.24 g/mol. Its IUPAC name is 5-chloro-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile.

Molecular Properties

Compound Name5-chloro-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile
PubChem CID2819790
Molecular FormulaC12H7Cl2NS2
Molecular Weight300.24 g/mol
Exact Mass298.94
IUPAC Name5-chloro-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile
SMILESCSc1sc(Cl)c(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C12H7Cl2NS2/c1-16-12-9(6-15)10(11(14)17-12)7-2-4-8(13)5-3-7/h2-5H,1H3
InChIKeyKRXLCJZKUBFCGG-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 5-chloro-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile?
The IUPAC name of 5-chloro-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile (CID 2819790) is 5-chloro-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile.
What is the SMILES notation for 5-chloro-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile?
The canonical SMILES for 5-chloro-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile is CSc1sc(Cl)c(-c2ccc(Cl)cc2)c1C#N.
What is the InChIKey of 5-chloro-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile?
The InChIKey is KRXLCJZKUBFCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2NS2/c1-16-12-9(6-15)10(11(14)17-12)7-2-4-8(13)5-3-7/h2-5H,1H3.
What are the key properties of 5-chloro-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile?
5-chloro-4-(4-chlorophenyl)-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 5-chloro-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile is sourced from PubChem (CID 2819790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).