methyl 2-(8-bromodibenzothiophen-2-yl)-2-oxoacetate

C15H9BrO3S — CID 172755273

IUPACmethyl 2-(8-bromodibenzothiophen-2-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccc2sc3ccc(Br)cc3c2c1
InChIInChI=1S/C15H9BrO3S/c1-19-15(18)14(17)8-2-4-12-10(6-8)11-7-9(16)3-5-13(11)20-12/h2-7H,1H3
InChIKeyKXYFMYQPFZGASY-UHFFFAOYSA-N
MW349.21 g/mol
LogP4.17
Rot. Bonds2

About methyl 2-(8-bromodibenzothiophen-2-yl)-2-oxoacetate

methyl 2-(8-bromodibenzothiophen-2-yl)-2-oxoacetate (PubChem CID 172755273) has the molecular formula C15H9BrO3S and a molecular weight of 349.21 g/mol. Its IUPAC name is methyl 2-(8-bromodibenzothiophen-2-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(8-bromodibenzothiophen-2-yl)-2-oxoacetate
PubChem CID172755273
Molecular FormulaC15H9BrO3S
Molecular Weight349.21 g/mol
Exact Mass347.95
IUPAC Namemethyl 2-(8-bromodibenzothiophen-2-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccc2sc3ccc(Br)cc3c2c1
InChIInChI=1S/C15H9BrO3S/c1-19-15(18)14(17)8-2-4-12-10(6-8)11-7-9(16)3-5-13(11)20-12/h2-7H,1H3
InChIKeyKXYFMYQPFZGASY-UHFFFAOYSA-N
XLogP4.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 54.17
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-(8-bromodibenzothiophen-2-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(8-bromodibenzothiophen-2-yl)-2-oxoacetate (CID 172755273) is methyl 2-(8-bromodibenzothiophen-2-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(8-bromodibenzothiophen-2-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(8-bromodibenzothiophen-2-yl)-2-oxoacetate is COC(=O)C(=O)c1ccc2sc3ccc(Br)cc3c2c1.
What is the InChIKey of methyl 2-(8-bromodibenzothiophen-2-yl)-2-oxoacetate?
The InChIKey is KXYFMYQPFZGASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrO3S/c1-19-15(18)14(17)8-2-4-12-10(6-8)11-7-9(16)3-5-13(11)20-12/h2-7H,1H3.
What are the key properties of methyl 2-(8-bromodibenzothiophen-2-yl)-2-oxoacetate?
methyl 2-(8-bromodibenzothiophen-2-yl)-2-oxoacetate has a molecular weight of 349.21 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(8-bromodibenzothiophen-2-yl)-2-oxoacetate is sourced from PubChem (CID 172755273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).