tert-butyl 2-[4-chloro-2-(4-ethylsulfanylphenyl)phenoxy]acetate

C20H23ClO3S — CID 86609213

IUPACtert-butyl 2-[4-chloro-2-(4-ethylsulfanylphenyl)phenoxy]acetate
SMILESCCSc1ccc(-c2cc(Cl)ccc2OCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H23ClO3S/c1-5-25-16-9-6-14(7-10-16)17-12-15(21)8-11-18(17)23-13-19(22)24-20(2,3)4/h6-12H,5,13H2,1-4H3
InChIKeyPUABBXRSKMSJHX-UHFFFAOYSA-N
MW378.92 g/mol
LogP5.84
Rot. Bonds6

About tert-butyl 2-[4-chloro-2-(4-ethylsulfanylphenyl)phenoxy]acetate

tert-butyl 2-[4-chloro-2-(4-ethylsulfanylphenyl)phenoxy]acetate (PubChem CID 86609213) has the molecular formula C20H23ClO3S and a molecular weight of 378.92 g/mol. Its IUPAC name is tert-butyl 2-[4-chloro-2-(4-ethylsulfanylphenyl)phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-chloro-2-(4-ethylsulfanylphenyl)phenoxy]acetate
PubChem CID86609213
Molecular FormulaC20H23ClO3S
Molecular Weight378.92 g/mol
Exact Mass378.11
IUPAC Nametert-butyl 2-[4-chloro-2-(4-ethylsulfanylphenyl)phenoxy]acetate
SMILESCCSc1ccc(-c2cc(Cl)ccc2OCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H23ClO3S/c1-5-25-16-9-6-14(7-10-16)17-12-15(21)8-11-18(17)23-13-19(22)24-20(2,3)4/h6-12H,5,13H2,1-4H3
InChIKeyPUABBXRSKMSJHX-UHFFFAOYSA-N
XLogP5.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.92
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[4-chloro-2-(4-methylsulfonylphenyl)phenoxy]acetate
CID 70673466
tert-butyl 2-[2-[4-(benzenesulfonyl)phenyl]-4-chlorophenoxy]acetate
CID 86627028
tert-butyl 2-[4-chloro-2-(hydroxymethyl)phenoxy]acetate
CID 86631069
tert-butyl 2-[4-chloro-2-(2,2-dimethyl-1,1,3-trioxo-1-benzothiophen-6-yl)phenoxy]acetate
CID 70673312
tert-butyl 2-(4-chloro-2-formylphenoxy)acetate
CID 51357407
tert-butyl 2-[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]acetate
CID 70673254
tert-butyl 2-[4-chloro-2-[3-(dimethylsulfamoyl)phenyl]phenoxy]acetate
CID 70866284
tert-butyl 2-[4-chloro-2-(4-methyl-1-oxidopyridin-1-ium-3-yl)phenoxy]acetate
CID 70866295
tert-butyl 2-[4-chloro-2-(4-methyl-2-methylsulfonylpyrimidin-5-yl)phenoxy]acetate
CID 91272087
tert-butyl 2-[2-(2-chlorophenyl)phenoxy]acetate
CID 70673218
tert-butyl 2-[(2-chloro-6-iodo-3-pyridinyl)oxy]acetate
CID 118095879
tert-butyl 2-[4-chloro-2-[2-methyl-5-[methyl(2-methylpropyl)sulfamoyl]phenyl]phenoxy]acetate
CID 70673226

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-chloro-2-(4-ethylsulfanylphenyl)phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-chloro-2-(4-ethylsulfanylphenyl)phenoxy]acetate (CID 86609213) is tert-butyl 2-[4-chloro-2-(4-ethylsulfanylphenyl)phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-chloro-2-(4-ethylsulfanylphenyl)phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-chloro-2-(4-ethylsulfanylphenyl)phenoxy]acetate is CCSc1ccc(-c2cc(Cl)ccc2OCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-chloro-2-(4-ethylsulfanylphenyl)phenoxy]acetate?
The InChIKey is PUABBXRSKMSJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO3S/c1-5-25-16-9-6-14(7-10-16)17-12-15(21)8-11-18(17)23-13-19(22)24-20(2,3)4/h6-12H,5,13H2,1-4H3.
What are the key properties of tert-butyl 2-[4-chloro-2-(4-ethylsulfanylphenyl)phenoxy]acetate?
tert-butyl 2-[4-chloro-2-(4-ethylsulfanylphenyl)phenoxy]acetate has a molecular weight of 378.92 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-chloro-2-(4-ethylsulfanylphenyl)phenoxy]acetate is sourced from PubChem (CID 86609213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).