[2-(4-bromophenyl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

C17H14Br2O3S — CID 2343386

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(Br)ccc1SCC(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H14Br2O3S/c1-11-8-14(19)6-7-16(11)23-10-17(21)22-9-15(20)12-2-4-13(18)5-3-12/h2-8H,9-10H2,1H3
InChIKeyMJLZCOHCLBXPMY-UHFFFAOYSA-N
MW458.17 g/mol
LogP5.04
Rot. Bonds6

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

[2-(4-bromophenyl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (PubChem CID 2343386) has the molecular formula C17H14Br2O3S and a molecular weight of 458.17 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
PubChem CID2343386
Molecular FormulaC17H14Br2O3S
Molecular Weight458.17 g/mol
Exact Mass455.90
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(Br)ccc1SCC(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H14Br2O3S/c1-11-8-14(19)6-7-16(11)23-10-17(21)22-9-15(20)12-2-4-13(18)5-3-12/h2-8H,9-10H2,1H3
InChIKeyMJLZCOHCLBXPMY-UHFFFAOYSA-N
XLogP5.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.17
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (CID 2343386) is [2-(4-bromophenyl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is Cc1cc(Br)ccc1SCC(=O)OCC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The InChIKey is MJLZCOHCLBXPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br2O3S/c1-11-8-14(19)6-7-16(11)23-10-17(21)22-9-15(20)12-2-4-13(18)5-3-12/h2-8H,9-10H2,1H3.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate has a molecular weight of 458.17 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 2343386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).