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

C18H17BrO4S — CID 42983241

IUPAC[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
SMILESCOc1ccc(C(=O)COC(=O)CSc2ccccc2C)cc1Br
InChIInChI=1S/C18H17BrO4S/c1-12-5-3-4-6-17(12)24-11-18(21)23-10-15(20)13-7-8-16(22-2)14(19)9-13/h3-9H,10-11H2,1-2H3
InChIKeySOTNGKQQWIHRFL-UHFFFAOYSA-N
MW409.30 g/mol
LogP4.28
Rot. Bonds7

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

[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate (PubChem CID 42983241) has the molecular formula C18H17BrO4S and a molecular weight of 409.30 g/mol. Its IUPAC name is [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
PubChem CID42983241
Molecular FormulaC18H17BrO4S
Molecular Weight409.30 g/mol
Exact Mass408.00
IUPAC Name[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
SMILESCOc1ccc(C(=O)COC(=O)CSc2ccccc2C)cc1Br
InChIInChI=1S/C18H17BrO4S/c1-12-5-3-4-6-17(12)24-11-18(21)23-10-15(20)13-7-8-16(22-2)14(19)9-13/h3-9H,10-11H2,1-2H3
InChIKeySOTNGKQQWIHRFL-UHFFFAOYSA-N
XLogP4.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.30
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-2-(2-bromophenyl)sulfanylethanone
CID 43231211
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788521
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
N-(3-bromo-4-methoxyphenyl)-2-(2-methylphenyl)sulfanylacetamide
CID 4163555
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2343386
ethyl 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanylacetate
CID 43801783
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 2336011
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 41466435
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 84884812
1-(3-bromo-4-methoxyphenyl)-2-(2,3-dimethylphenoxy)ethanone
CID 957478
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7555394
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2287210

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate?
The IUPAC name of [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate (CID 42983241) is [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate is COc1ccc(C(=O)COC(=O)CSc2ccccc2C)cc1Br.
What is the InChIKey of [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate?
The InChIKey is SOTNGKQQWIHRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO4S/c1-12-5-3-4-6-17(12)24-11-18(21)23-10-15(20)13-7-8-16(22-2)14(19)9-13/h3-9H,10-11H2,1-2H3.
What are the key properties of [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate?
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate has a molecular weight of 409.30 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 42983241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).