5-(4-chlorophenyl)-3-methylsulfinyl-1,2-oxazole-4-carbonitrile

C11H7ClN2O2S — CID 2819723

IUPAC5-(4-chlorophenyl)-3-methylsulfinyl-1,2-oxazole-4-carbonitrile
SMILESCS(=O)c1noc(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C11H7ClN2O2S/c1-17(15)11-9(6-13)10(16-14-11)7-2-4-8(12)5-3-7/h2-5H,1H3
InChIKeyUBUQFFLTMVRIDA-UHFFFAOYSA-N
MW266.71 g/mol
LogP2.60
Rot. Bonds2

About 5-(4-chlorophenyl)-3-methylsulfinyl-1,2-oxazole-4-carbonitrile

5-(4-chlorophenyl)-3-methylsulfinyl-1,2-oxazole-4-carbonitrile (PubChem CID 2819723) has the molecular formula C11H7ClN2O2S and a molecular weight of 266.71 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-methylsulfinyl-1,2-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-methylsulfinyl-1,2-oxazole-4-carbonitrile
PubChem CID2819723
Molecular FormulaC11H7ClN2O2S
Molecular Weight266.71 g/mol
Exact Mass265.99
IUPAC Name5-(4-chlorophenyl)-3-methylsulfinyl-1,2-oxazole-4-carbonitrile
SMILESCS(=O)c1noc(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C11H7ClN2O2S/c1-17(15)11-9(6-13)10(16-14-11)7-2-4-8(12)5-3-7/h2-5H,1H3
InChIKeyUBUQFFLTMVRIDA-UHFFFAOYSA-N
XLogP2.60
TPSA66.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.71
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-methylsulfinyl-1,2-oxazole-4-carbonitrile?
The IUPAC name of 5-(4-chlorophenyl)-3-methylsulfinyl-1,2-oxazole-4-carbonitrile (CID 2819723) is 5-(4-chlorophenyl)-3-methylsulfinyl-1,2-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(4-chlorophenyl)-3-methylsulfinyl-1,2-oxazole-4-carbonitrile?
The canonical SMILES for 5-(4-chlorophenyl)-3-methylsulfinyl-1,2-oxazole-4-carbonitrile is CS(=O)c1noc(-c2ccc(Cl)cc2)c1C#N.
What is the InChIKey of 5-(4-chlorophenyl)-3-methylsulfinyl-1,2-oxazole-4-carbonitrile?
The InChIKey is UBUQFFLTMVRIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O2S/c1-17(15)11-9(6-13)10(16-14-11)7-2-4-8(12)5-3-7/h2-5H,1H3.
What are the key properties of 5-(4-chlorophenyl)-3-methylsulfinyl-1,2-oxazole-4-carbonitrile?
5-(4-chlorophenyl)-3-methylsulfinyl-1,2-oxazole-4-carbonitrile has a molecular weight of 266.71 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-methylsulfinyl-1,2-oxazole-4-carbonitrile is sourced from PubChem (CID 2819723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).