ethyl 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanylacetate

C13H15BrO4S — CID 43801783

IUPACethyl 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C13H15BrO4S/c1-3-18-13(16)8-19-7-11(15)9-4-5-12(17-2)10(14)6-9/h4-6H,3,7-8H2,1-2H3
InChIKeyKCIGGILTKXQGEX-UHFFFAOYSA-N
MW347.23 g/mol
LogP2.94
Rot. Bonds7

About ethyl 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanylacetate

ethyl 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanylacetate (PubChem CID 43801783) has the molecular formula C13H15BrO4S and a molecular weight of 347.23 g/mol. Its IUPAC name is ethyl 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanylacetate
PubChem CID43801783
Molecular FormulaC13H15BrO4S
Molecular Weight347.23 g/mol
Exact Mass345.99
IUPAC Nameethyl 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C13H15BrO4S/c1-3-18-13(16)8-19-7-11(15)9-4-5-12(17-2)10(14)6-9/h4-6H,3,7-8H2,1-2H3
InChIKeyKCIGGILTKXQGEX-UHFFFAOYSA-N
XLogP2.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]sulfanylacetate
CID 43801761
1-(3-bromo-4-methoxyphenyl)-2-propylsulfanylethanone
CID 43802116
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetate
CID 14923350
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 42983241
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
1-(3-bromo-4-methoxyphenyl)-2-(2-bromophenyl)sulfanylethanone
CID 43231211
1-(3-bromo-4-methoxyphenyl)pentan-1-one
CID 43161744
ethyl 2-[(3-bromo-4-methoxybenzoyl)-propan-2-ylamino]acetate
CID 61021807
1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161769
ethyl 2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylacetate
CID 43425755
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 4-ethylbenzoate
CID 16525161

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanylacetate (CID 43801783) is ethyl 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanylacetate is CCOC(=O)CSCC(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of ethyl 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanylacetate?
The InChIKey is KCIGGILTKXQGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4S/c1-3-18-13(16)8-19-7-11(15)9-4-5-12(17-2)10(14)6-9/h4-6H,3,7-8H2,1-2H3.
What are the key properties of ethyl 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanylacetate?
ethyl 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanylacetate has a molecular weight of 347.23 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 43801783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).