4-chloro-2-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile

C16H12ClNO2S — CID 114323757

IUPAC4-chloro-2-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile
SMILESCSc1ccc(C(=O)COc2cc(Cl)ccc2C#N)cc1
InChIInChI=1S/C16H12ClNO2S/c1-21-14-6-3-11(4-7-14)15(19)10-20-16-8-13(17)5-2-12(16)9-18/h2-8H,10H2,1H3
InChIKeyURXMHDZBYHSKHE-UHFFFAOYSA-N
MW317.80 g/mol
LogP4.20
Rot. Bonds5

About 4-chloro-2-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile

4-chloro-2-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile (PubChem CID 114323757) has the molecular formula C16H12ClNO2S and a molecular weight of 317.80 g/mol. Its IUPAC name is 4-chloro-2-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile
PubChem CID114323757
Molecular FormulaC16H12ClNO2S
Molecular Weight317.80 g/mol
Exact Mass317.03
IUPAC Name4-chloro-2-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile
SMILESCSc1ccc(C(=O)COc2cc(Cl)ccc2C#N)cc1
InChIInChI=1S/C16H12ClNO2S/c1-21-14-6-3-11(4-7-14)15(19)10-20-16-8-13(17)5-2-12(16)9-18/h2-8H,10H2,1H3
InChIKeyURXMHDZBYHSKHE-UHFFFAOYSA-N
XLogP4.20
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-chloro-2-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-2-[2-(3-chlorophenyl)-2-oxoethoxy]benzonitrile
CID 114323790
4-methyl-3-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile
CID 107659317
4-chloro-2-[2-(2,4-difluorophenyl)-2-oxoethoxy]benzonitrile
CID 114323759
4-chloro-2-[2-(2-methoxyphenyl)-2-oxoethoxy]benzonitrile
CID 114323741
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 55314951
N-tert-butyl-2-(5-chloro-2-cyanophenoxy)acetamide
CID 80708020
4-chloro-2-(methylsulfanylmethoxy)benzonitrile
CID 130678052
4-chloro-2-(3-methyl-2-oxopentoxy)benzonitrile
CID 114323732
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829250
2-(2-chloro-4-methoxyphenoxy)-1-(4-methylsulfanylphenyl)ethanone
CID 11370711
2-(5-chloro-2-cyanophenoxy)-N-propylacetamide
CID 80708099
2-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-4-chlorobenzonitrile
CID 114323779

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile?
The IUPAC name of 4-chloro-2-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile (CID 114323757) is 4-chloro-2-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 4-chloro-2-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile?
The canonical SMILES for 4-chloro-2-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile is CSc1ccc(C(=O)COc2cc(Cl)ccc2C#N)cc1.
What is the InChIKey of 4-chloro-2-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile?
The InChIKey is URXMHDZBYHSKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2S/c1-21-14-6-3-11(4-7-14)15(19)10-20-16-8-13(17)5-2-12(16)9-18/h2-8H,10H2,1H3.
What are the key properties of 4-chloro-2-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile?
4-chloro-2-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile has a molecular weight of 317.80 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 114323757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).