ethyl 2-[4-[(3,5-dichlorophenyl)methylsulfanyl]phenoxy]acetate

C17H16Cl2O3S — CID 139927139

IUPACethyl 2-[4-[(3,5-dichlorophenyl)methylsulfanyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(SCc2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C17H16Cl2O3S/c1-2-21-17(20)10-22-15-3-5-16(6-4-15)23-11-12-7-13(18)9-14(19)8-12/h3-9H,2,10-11H2,1H3
InChIKeyRGDDRVMUILVOLF-UHFFFAOYSA-N
MW371.29 g/mol
LogP5.23
Rot. Bonds7

About ethyl 2-[4-[(3,5-dichlorophenyl)methylsulfanyl]phenoxy]acetate

ethyl 2-[4-[(3,5-dichlorophenyl)methylsulfanyl]phenoxy]acetate (PubChem CID 139927139) has the molecular formula C17H16Cl2O3S and a molecular weight of 371.29 g/mol. Its IUPAC name is ethyl 2-[4-[(3,5-dichlorophenyl)methylsulfanyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(3,5-dichlorophenyl)methylsulfanyl]phenoxy]acetate
PubChem CID139927139
Molecular FormulaC17H16Cl2O3S
Molecular Weight371.29 g/mol
Exact Mass370.02
IUPAC Nameethyl 2-[4-[(3,5-dichlorophenyl)methylsulfanyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(SCc2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C17H16Cl2O3S/c1-2-21-17(20)10-22-15-3-5-16(6-4-15)23-11-12-7-13(18)9-14(19)8-12/h3-9H,2,10-11H2,1H3
InChIKeyRGDDRVMUILVOLF-UHFFFAOYSA-N
XLogP5.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.29
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3,5-dichlorophenyl)methylsulfanyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(3,5-dichlorophenyl)methylsulfanyl]phenoxy]acetate (CID 139927139) is ethyl 2-[4-[(3,5-dichlorophenyl)methylsulfanyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(3,5-dichlorophenyl)methylsulfanyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(3,5-dichlorophenyl)methylsulfanyl]phenoxy]acetate is CCOC(=O)COc1ccc(SCc2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of ethyl 2-[4-[(3,5-dichlorophenyl)methylsulfanyl]phenoxy]acetate?
The InChIKey is RGDDRVMUILVOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2O3S/c1-2-21-17(20)10-22-15-3-5-16(6-4-15)23-11-12-7-13(18)9-14(19)8-12/h3-9H,2,10-11H2,1H3.
What are the key properties of ethyl 2-[4-[(3,5-dichlorophenyl)methylsulfanyl]phenoxy]acetate?
ethyl 2-[4-[(3,5-dichlorophenyl)methylsulfanyl]phenoxy]acetate has a molecular weight of 371.29 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3,5-dichlorophenyl)methylsulfanyl]phenoxy]acetate is sourced from PubChem (CID 139927139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).