methyl 2-(5-bromo-2-methylthiophen-3-yl)-2-oxoacetate

C8H7BrO3S — CID 112616478

IUPACmethyl 2-(5-bromo-2-methylthiophen-3-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1cc(Br)sc1C
InChIInChI=1S/C8H7BrO3S/c1-4-5(3-6(9)13-4)7(10)8(11)12-2/h3H,1-2H3
InChIKeyGWDJVJGNPWKMEM-UHFFFAOYSA-N
MW263.11 g/mol
LogP2.17
Rot. Bonds2

About methyl 2-(5-bromo-2-methylthiophen-3-yl)-2-oxoacetate

methyl 2-(5-bromo-2-methylthiophen-3-yl)-2-oxoacetate (PubChem CID 112616478) has the molecular formula C8H7BrO3S and a molecular weight of 263.11 g/mol. Its IUPAC name is methyl 2-(5-bromo-2-methylthiophen-3-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-2-methylthiophen-3-yl)-2-oxoacetate
PubChem CID112616478
Molecular FormulaC8H7BrO3S
Molecular Weight263.11 g/mol
Exact Mass261.93
IUPAC Namemethyl 2-(5-bromo-2-methylthiophen-3-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1cc(Br)sc1C
InChIInChI=1S/C8H7BrO3S/c1-4-5(3-6(9)13-4)7(10)8(11)12-2/h3H,1-2H3
InChIKeyGWDJVJGNPWKMEM-UHFFFAOYSA-N
XLogP2.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.11
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-2-methylthiophen-3-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(5-bromo-2-methylthiophen-3-yl)-2-oxoacetate (CID 112616478) is methyl 2-(5-bromo-2-methylthiophen-3-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(5-bromo-2-methylthiophen-3-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(5-bromo-2-methylthiophen-3-yl)-2-oxoacetate is COC(=O)C(=O)c1cc(Br)sc1C.
What is the InChIKey of methyl 2-(5-bromo-2-methylthiophen-3-yl)-2-oxoacetate?
The InChIKey is GWDJVJGNPWKMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO3S/c1-4-5(3-6(9)13-4)7(10)8(11)12-2/h3H,1-2H3.
What are the key properties of methyl 2-(5-bromo-2-methylthiophen-3-yl)-2-oxoacetate?
methyl 2-(5-bromo-2-methylthiophen-3-yl)-2-oxoacetate has a molecular weight of 263.11 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-2-methylthiophen-3-yl)-2-oxoacetate is sourced from PubChem (CID 112616478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).