[4-chloro-2-(4-ethylsulfanylphenyl)phenyl] acetate

C16H15ClO2S — CID 90952411

IUPAC[4-chloro-2-(4-ethylsulfanylphenyl)phenyl] acetate
SMILESCCSc1ccc(-c2cc(Cl)ccc2OC(C)=O)cc1
InChIInChI=1S/C16H15ClO2S/c1-3-20-14-7-4-12(5-8-14)15-10-13(17)6-9-16(15)19-11(2)18/h4-10H,3H2,1-2H3
InChIKeyMFYGGGNXXSCXKG-UHFFFAOYSA-N
MW306.81 g/mol
LogP5.04
Rot. Bonds4

About [4-chloro-2-(4-ethylsulfanylphenyl)phenyl] acetate

[4-chloro-2-(4-ethylsulfanylphenyl)phenyl] acetate (PubChem CID 90952411) has the molecular formula C16H15ClO2S and a molecular weight of 306.81 g/mol. Its IUPAC name is [4-chloro-2-(4-ethylsulfanylphenyl)phenyl] acetate.

Molecular Properties

Compound Name[4-chloro-2-(4-ethylsulfanylphenyl)phenyl] acetate
PubChem CID90952411
Molecular FormulaC16H15ClO2S
Molecular Weight306.81 g/mol
Exact Mass306.05
IUPAC Name[4-chloro-2-(4-ethylsulfanylphenyl)phenyl] acetate
SMILESCCSc1ccc(-c2cc(Cl)ccc2OC(C)=O)cc1
InChIInChI=1S/C16H15ClO2S/c1-3-20-14-7-4-12(5-8-14)15-10-13(17)6-9-16(15)19-11(2)18/h4-10H,3H2,1-2H3
InChIKeyMFYGGGNXXSCXKG-UHFFFAOYSA-N
XLogP5.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.81
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

{[5-Chloro-4'-(ethylsulfonyl)biphenyl-2-yl]oxy}acetic acid
CID 11325699
2-(5-Chloro-4''-(ethylsulfonyl)-2''-methylbiphenyl-2-yloxy)acetic acid
CID 11326126
2-(5-Chloro-4''-(ethylsulfonyl)-2''-fluorobiphenyl-2-yloxy)acetic acid
CID 54585642
[[2',5-Dichloro-4'-(ethylsulfonyl)[1,1'-biphenyl]-2-yl]oxy]-acetic acid
CID 54587659
4-(4-Chlorophenyl)sulfanylchromen-2-one
CID 2825279
6-chloro-4-[(E)-2-(4-methylsulfanylphenyl)vinyl]-2-oxo-chromene-3-carbonitrile
CID 54583291
4-[(4-Chlorophenyl)sulfonylmethyl]chromen-2-one
CID 70690428
7-[(5-Chlorothiophen-2-yl)methylsulfanyl]-4-methylchromen-2-one
CID 172435090
6-chloro-3-(3,5-dimethylbenzenesulfonyl)-2H-chromen-2-one
CID 22425064
6-chloro-3-(3-chloro-4-methylbenzenesulfonyl)-2H-chromen-2-one
CID 22425067
4-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]sulfanylbutanoic acid
CID 121447388
6-Chloro-4-hydroxy-3-(4-methylphenyl)sulfanylchromen-2-one
CID 135033771

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(4-ethylsulfanylphenyl)phenyl] acetate?
The IUPAC name of [4-chloro-2-(4-ethylsulfanylphenyl)phenyl] acetate (CID 90952411) is [4-chloro-2-(4-ethylsulfanylphenyl)phenyl] acetate.
What is the SMILES notation for [4-chloro-2-(4-ethylsulfanylphenyl)phenyl] acetate?
The canonical SMILES for [4-chloro-2-(4-ethylsulfanylphenyl)phenyl] acetate is CCSc1ccc(-c2cc(Cl)ccc2OC(C)=O)cc1.
What is the InChIKey of [4-chloro-2-(4-ethylsulfanylphenyl)phenyl] acetate?
The InChIKey is MFYGGGNXXSCXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO2S/c1-3-20-14-7-4-12(5-8-14)15-10-13(17)6-9-16(15)19-11(2)18/h4-10H,3H2,1-2H3.
What are the key properties of [4-chloro-2-(4-ethylsulfanylphenyl)phenyl] acetate?
[4-chloro-2-(4-ethylsulfanylphenyl)phenyl] acetate has a molecular weight of 306.81 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(4-ethylsulfanylphenyl)phenyl] acetate is sourced from PubChem (CID 90952411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).