ethyl 5,6-dibromo-6-(4-methylsulfanylphenyl)-2,4-dioxohexanoate

C15H16Br2O4S — CID 15578368

IUPACethyl 5,6-dibromo-6-(4-methylsulfanylphenyl)-2,4-dioxohexanoate
SMILESCCOC(=O)C(=O)CC(=O)C(Br)C(Br)c1ccc(SC)cc1
InChIInChI=1S/C15H16Br2O4S/c1-3-21-15(20)12(19)8-11(18)14(17)13(16)9-4-6-10(22-2)7-5-9/h4-7,13-14H,3,8H2,1-2H3
InChIKeyWCKYSNMKOPLJET-UHFFFAOYSA-N
MW452.16 g/mol
LogP3.70
Rot. Bonds8

About ethyl 5,6-dibromo-6-(4-methylsulfanylphenyl)-2,4-dioxohexanoate

ethyl 5,6-dibromo-6-(4-methylsulfanylphenyl)-2,4-dioxohexanoate (PubChem CID 15578368) has the molecular formula C15H16Br2O4S and a molecular weight of 452.16 g/mol. Its IUPAC name is ethyl 5,6-dibromo-6-(4-methylsulfanylphenyl)-2,4-dioxohexanoate.

Molecular Properties

Compound Nameethyl 5,6-dibromo-6-(4-methylsulfanylphenyl)-2,4-dioxohexanoate
PubChem CID15578368
Molecular FormulaC15H16Br2O4S
Molecular Weight452.16 g/mol
Exact Mass449.91
IUPAC Nameethyl 5,6-dibromo-6-(4-methylsulfanylphenyl)-2,4-dioxohexanoate
SMILESCCOC(=O)C(=O)CC(=O)C(Br)C(Br)c1ccc(SC)cc1
InChIInChI=1S/C15H16Br2O4S/c1-3-21-15(20)12(19)8-11(18)14(17)13(16)9-4-6-10(22-2)7-5-9/h4-7,13-14H,3,8H2,1-2H3
InChIKeyWCKYSNMKOPLJET-UHFFFAOYSA-N
XLogP3.70
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.16
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methyl-3-(4-methylsulfanylphenyl)propanoate
CID 141007398
ethyl 2-[hydroxy-(4-methylsulfanylphenyl)methyl]prop-2-enoate
CID 43186439
ethyl (3S)-3-amino-2-fluoro-3-(4-methylsulfanylphenyl)propanoate;hydrochloride
CID 171250617
ethyl N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamate
CID 10924124
ethyl (3R)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate
CID 171243874
ethyl 2-[[2-(4-methylsulfanylphenyl)-2-oxoethyl]amino]-2-oxoacetate
CID 144563894
ethyl (3S)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate
CID 171250605
methyl 2-bromo-3-(4-methylsulfanylphenoxy)propanoate
CID 81091914
1-bromo-1-(4-methylsulfanylphenyl)propan-2-one
CID 116859812
ethyl 2-[(4-methylsulfanylphenyl)methylamino]propanoate
CID 54960333
ethyl 5-methylsulfanylpyridine-2-carboxylate
CID 58540699
methyl 2-(4-methylanilino)-2-(4-methylsulfanylphenyl)acetate
CID 60991491

Frequently Asked Questions

What is the IUPAC name of ethyl 5,6-dibromo-6-(4-methylsulfanylphenyl)-2,4-dioxohexanoate?
The IUPAC name of ethyl 5,6-dibromo-6-(4-methylsulfanylphenyl)-2,4-dioxohexanoate (CID 15578368) is ethyl 5,6-dibromo-6-(4-methylsulfanylphenyl)-2,4-dioxohexanoate.
What is the SMILES notation for ethyl 5,6-dibromo-6-(4-methylsulfanylphenyl)-2,4-dioxohexanoate?
The canonical SMILES for ethyl 5,6-dibromo-6-(4-methylsulfanylphenyl)-2,4-dioxohexanoate is CCOC(=O)C(=O)CC(=O)C(Br)C(Br)c1ccc(SC)cc1.
What is the InChIKey of ethyl 5,6-dibromo-6-(4-methylsulfanylphenyl)-2,4-dioxohexanoate?
The InChIKey is WCKYSNMKOPLJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Br2O4S/c1-3-21-15(20)12(19)8-11(18)14(17)13(16)9-4-6-10(22-2)7-5-9/h4-7,13-14H,3,8H2,1-2H3.
What are the key properties of ethyl 5,6-dibromo-6-(4-methylsulfanylphenyl)-2,4-dioxohexanoate?
ethyl 5,6-dibromo-6-(4-methylsulfanylphenyl)-2,4-dioxohexanoate has a molecular weight of 452.16 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,6-dibromo-6-(4-methylsulfanylphenyl)-2,4-dioxohexanoate is sourced from PubChem (CID 15578368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).