[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate

C18H17ClO4S — CID 55314951

IUPAC[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
SMILESCSc1ccc(C(=O)COC(=O)COc2ccc(Cl)cc2C)cc1
InChIInChI=1S/C18H17ClO4S/c1-12-9-14(19)5-8-17(12)22-11-18(21)23-10-16(20)13-3-6-15(24-2)7-4-13/h3-9H,10-11H2,1-2H3
InChIKeyGHLMYMBPQHQREI-UHFFFAOYSA-N
MW364.85 g/mol
LogP4.18
Rot. Bonds7

About [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate

[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate (PubChem CID 55314951) has the molecular formula C18H17ClO4S and a molecular weight of 364.85 g/mol. Its IUPAC name is [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate.

Molecular Properties

Compound Name[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
PubChem CID55314951
Molecular FormulaC18H17ClO4S
Molecular Weight364.85 g/mol
Exact Mass364.05
IUPAC Name[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
SMILESCSc1ccc(C(=O)COC(=O)COc2ccc(Cl)cc2C)cc1
InChIInChI=1S/C18H17ClO4S/c1-12-9-14(19)5-8-17(12)22-11-18(21)23-10-16(20)13-3-6-15(24-2)7-4-13/h3-9H,10-11H2,1-2H3
InChIKeyGHLMYMBPQHQREI-UHFFFAOYSA-N
XLogP4.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
4-chloro-2-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile
CID 114323757
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 7628185
[2-(4-chlorophenyl)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 23735344
acetyl 2-(4-chloro-2-methylphenoxy)acetate
CID 175377307
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 8021109
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 8021076
(5-acetyl-2-methoxyphenyl)methyl 2-(4-chloro-2-methylphenoxy)acetate
CID 7779381
tridecyl 2-(4-chloro-2-methylphenoxy)acetate
CID 91744367
2-(2-chloro-4-methoxyphenoxy)-1-(4-methylsulfanylphenyl)ethanone
CID 11370711
[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 24526996
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
CID 16556563

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate?
The IUPAC name of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate (CID 55314951) is [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate.
What is the SMILES notation for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate?
The canonical SMILES for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate is CSc1ccc(C(=O)COC(=O)COc2ccc(Cl)cc2C)cc1.
What is the InChIKey of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate?
The InChIKey is GHLMYMBPQHQREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO4S/c1-12-9-14(19)5-8-17(12)22-11-18(21)23-10-16(20)13-3-6-15(24-2)7-4-13/h3-9H,10-11H2,1-2H3.
What are the key properties of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate?
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate has a molecular weight of 364.85 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate is sourced from PubChem (CID 55314951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).