4-(4-chlorophenyl)-2-methylsulfinylthiophene-3-carbonitrile

C12H8ClNOS2 — CID 2819736

IUPAC4-(4-chlorophenyl)-2-methylsulfinylthiophene-3-carbonitrile
SMILESCS(=O)c1scc(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C12H8ClNOS2/c1-17(15)12-10(6-14)11(7-16-12)8-2-4-9(13)5-3-8/h2-5,7H,1H3
InChIKeyLLZUOZWHFLUGCK-UHFFFAOYSA-N
MW281.79 g/mol
LogP3.68
Rot. Bonds2

About 4-(4-chlorophenyl)-2-methylsulfinylthiophene-3-carbonitrile

4-(4-chlorophenyl)-2-methylsulfinylthiophene-3-carbonitrile (PubChem CID 2819736) has the molecular formula C12H8ClNOS2 and a molecular weight of 281.79 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-methylsulfinylthiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-methylsulfinylthiophene-3-carbonitrile
PubChem CID2819736
Molecular FormulaC12H8ClNOS2
Molecular Weight281.79 g/mol
Exact Mass280.97
IUPAC Name4-(4-chlorophenyl)-2-methylsulfinylthiophene-3-carbonitrile
SMILESCS(=O)c1scc(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C12H8ClNOS2/c1-17(15)12-10(6-14)11(7-16-12)8-2-4-9(13)5-3-8/h2-5,7H,1H3
InChIKeyLLZUOZWHFLUGCK-UHFFFAOYSA-N
XLogP3.68
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-methylsulfinylthiophene-3-carbonitrile?
The IUPAC name of 4-(4-chlorophenyl)-2-methylsulfinylthiophene-3-carbonitrile (CID 2819736) is 4-(4-chlorophenyl)-2-methylsulfinylthiophene-3-carbonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-2-methylsulfinylthiophene-3-carbonitrile?
The canonical SMILES for 4-(4-chlorophenyl)-2-methylsulfinylthiophene-3-carbonitrile is CS(=O)c1scc(-c2ccc(Cl)cc2)c1C#N.
What is the InChIKey of 4-(4-chlorophenyl)-2-methylsulfinylthiophene-3-carbonitrile?
The InChIKey is LLZUOZWHFLUGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNOS2/c1-17(15)12-10(6-14)11(7-16-12)8-2-4-9(13)5-3-8/h2-5,7H,1H3.
What are the key properties of 4-(4-chlorophenyl)-2-methylsulfinylthiophene-3-carbonitrile?
4-(4-chlorophenyl)-2-methylsulfinylthiophene-3-carbonitrile has a molecular weight of 281.79 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-methylsulfinylthiophene-3-carbonitrile is sourced from PubChem (CID 2819736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).