ethyl 2-[4-(3,5-dibromophenyl)sulfanyl-2-methylphenoxy]acetate

C17H16Br2O3S — CID 86633517

IUPACethyl 2-[4-(3,5-dibromophenyl)sulfanyl-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(Sc2cc(Br)cc(Br)c2)cc1C
InChIInChI=1S/C17H16Br2O3S/c1-3-21-17(20)10-22-16-5-4-14(6-11(16)2)23-15-8-12(18)7-13(19)9-15/h4-9H,3,10H2,1-2H3
InChIKeySZGLZSWTCLHALC-UHFFFAOYSA-N
MW460.19 g/mol
LogP5.61
Rot. Bonds6

About ethyl 2-[4-(3,5-dibromophenyl)sulfanyl-2-methylphenoxy]acetate

ethyl 2-[4-(3,5-dibromophenyl)sulfanyl-2-methylphenoxy]acetate (PubChem CID 86633517) has the molecular formula C17H16Br2O3S and a molecular weight of 460.19 g/mol. Its IUPAC name is ethyl 2-[4-(3,5-dibromophenyl)sulfanyl-2-methylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(3,5-dibromophenyl)sulfanyl-2-methylphenoxy]acetate
PubChem CID86633517
Molecular FormulaC17H16Br2O3S
Molecular Weight460.19 g/mol
Exact Mass457.92
IUPAC Nameethyl 2-[4-(3,5-dibromophenyl)sulfanyl-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(Sc2cc(Br)cc(Br)c2)cc1C
InChIInChI=1S/C17H16Br2O3S/c1-3-21-17(20)10-22-16-5-4-14(6-11(16)2)23-15-8-12(18)7-13(19)9-15/h4-9H,3,10H2,1-2H3
InChIKeySZGLZSWTCLHALC-UHFFFAOYSA-N
XLogP5.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.19
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 89085606
CID 89085606
2-[4-[(4,6-dibromo-2-pyridinyl)sulfanyl]-2-methylphenoxy]acetic acid
CID 87440555
ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate
CID 16641178
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
ethyl 2-(4-iodo-2-methylphenoxy)acetate
CID 57361058
2-[4-[3-bromo-5-(cyclopentylmethoxy)phenyl]sulfanyl-2-methylphenoxy]acetic acid;ethyl acetate
CID 67170529
tert-butyl 2-[4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenoxy]acetate;4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenol
CID 157294569
ethyl 2-[2-methyl-4-(thiophen-2-ylmethylsulfanyl)phenoxy]acetate
CID 101157474
ethyl 2-[4-(2-bromoacetyl)-2-methylphenoxy]acetate
CID 18918343
ethyl 2-[4-[(2E)-2-(6-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethyl]sulfanyl-2-methylphenoxy]acetate
CID 66987215
ethyl 2-(2-methyl-4-propylphenoxy)acetate
CID 134426346
ethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 875019

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3,5-dibromophenyl)sulfanyl-2-methylphenoxy]acetate?
The IUPAC name of ethyl 2-[4-(3,5-dibromophenyl)sulfanyl-2-methylphenoxy]acetate (CID 86633517) is ethyl 2-[4-(3,5-dibromophenyl)sulfanyl-2-methylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-(3,5-dibromophenyl)sulfanyl-2-methylphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-(3,5-dibromophenyl)sulfanyl-2-methylphenoxy]acetate is CCOC(=O)COc1ccc(Sc2cc(Br)cc(Br)c2)cc1C.
What is the InChIKey of ethyl 2-[4-(3,5-dibromophenyl)sulfanyl-2-methylphenoxy]acetate?
The InChIKey is SZGLZSWTCLHALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2O3S/c1-3-21-17(20)10-22-16-5-4-14(6-11(16)2)23-15-8-12(18)7-13(19)9-15/h4-9H,3,10H2,1-2H3.
What are the key properties of ethyl 2-[4-(3,5-dibromophenyl)sulfanyl-2-methylphenoxy]acetate?
ethyl 2-[4-(3,5-dibromophenyl)sulfanyl-2-methylphenoxy]acetate has a molecular weight of 460.19 g/mol, XLogP of 5.61, 6 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-dibromophenyl)sulfanyl-2-methylphenoxy]acetate is sourced from PubChem (CID 86633517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).