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

C13H10ClNOS2 — CID 2819709

IUPAC4-(4-chlorophenyl)-2-ethylsulfinylthiophene-3-carbonitrile
SMILESCCS(=O)c1scc(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C13H10ClNOS2/c1-2-18(16)13-11(7-15)12(8-17-13)9-3-5-10(14)6-4-9/h3-6,8H,2H2,1H3
InChIKeyVQTRUZNERGEUSJ-UHFFFAOYSA-N
MW295.82 g/mol
LogP4.07
Rot. Bonds3

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

4-(4-chlorophenyl)-2-ethylsulfinylthiophene-3-carbonitrile (PubChem CID 2819709) has the molecular formula C13H10ClNOS2 and a molecular weight of 295.82 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-ethylsulfinylthiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-ethylsulfinylthiophene-3-carbonitrile
PubChem CID2819709
Molecular FormulaC13H10ClNOS2
Molecular Weight295.82 g/mol
Exact Mass294.99
IUPAC Name4-(4-chlorophenyl)-2-ethylsulfinylthiophene-3-carbonitrile
SMILESCCS(=O)c1scc(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C13H10ClNOS2/c1-2-18(16)13-11(7-15)12(8-17-13)9-3-5-10(14)6-4-9/h3-6,8H,2H2,1H3
InChIKeyVQTRUZNERGEUSJ-UHFFFAOYSA-N
XLogP4.07
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.82
LogP ≤ 54.07
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-ethylsulfinylthiophene-3-carbonitrile?
The IUPAC name of 4-(4-chlorophenyl)-2-ethylsulfinylthiophene-3-carbonitrile (CID 2819709) is 4-(4-chlorophenyl)-2-ethylsulfinylthiophene-3-carbonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-2-ethylsulfinylthiophene-3-carbonitrile?
The canonical SMILES for 4-(4-chlorophenyl)-2-ethylsulfinylthiophene-3-carbonitrile is CCS(=O)c1scc(-c2ccc(Cl)cc2)c1C#N.
What is the InChIKey of 4-(4-chlorophenyl)-2-ethylsulfinylthiophene-3-carbonitrile?
The InChIKey is VQTRUZNERGEUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNOS2/c1-2-18(16)13-11(7-15)12(8-17-13)9-3-5-10(14)6-4-9/h3-6,8H,2H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-2-ethylsulfinylthiophene-3-carbonitrile?
4-(4-chlorophenyl)-2-ethylsulfinylthiophene-3-carbonitrile has a molecular weight of 295.82 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-ethylsulfinylthiophene-3-carbonitrile is sourced from PubChem (CID 2819709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).