[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate

C18H17BrO5S — CID 30779612

IUPAC[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)CSc2ccc(Br)cc2)c1
InChIInChI=1S/C18H17BrO5S/c1-22-13-5-8-17(23-2)15(9-13)16(20)10-24-18(21)11-25-14-6-3-12(19)4-7-14/h3-9H,10-11H2,1-2H3
InChIKeyUSYITZVDYMOKSU-UHFFFAOYSA-N
MW425.30 g/mol
LogP3.98
Rot. Bonds8

About [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate (PubChem CID 30779612) has the molecular formula C18H17BrO5S and a molecular weight of 425.30 g/mol. Its IUPAC name is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
PubChem CID30779612
Molecular FormulaC18H17BrO5S
Molecular Weight425.30 g/mol
Exact Mass424.00
IUPAC Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)CSc2ccc(Br)cc2)c1
InChIInChI=1S/C18H17BrO5S/c1-22-13-5-8-17(23-2)15(9-13)16(20)10-24-18(21)11-25-14-6-3-12(19)4-7-14/h3-9H,10-11H2,1-2H3
InChIKeyUSYITZVDYMOKSU-UHFFFAOYSA-N
XLogP3.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.30
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methoxyphenyl)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 8642063
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] carbamate
CID 119090108
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 7487625
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7813464
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 7628495
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-naphthalen-2-ylsulfanylacetate
CID 4569482
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
CID 2497046
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 7628154
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2431484
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-ethylbutanoate
CID 2360410
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 23964948
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667364

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate?
The IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate (CID 30779612) is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate.
What is the SMILES notation for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate?
The canonical SMILES for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate is COc1ccc(OC)c(C(=O)COC(=O)CSc2ccc(Br)cc2)c1.
What is the InChIKey of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate?
The InChIKey is USYITZVDYMOKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO5S/c1-22-13-5-8-17(23-2)15(9-13)16(20)10-24-18(21)11-25-14-6-3-12(19)4-7-14/h3-9H,10-11H2,1-2H3.
What are the key properties of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate?
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate has a molecular weight of 425.30 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate is sourced from PubChem (CID 30779612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).