methyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate

C12H11BrO3S — CID 91384867

IUPACmethyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate
SMILESCOC(=O)Cc1oc2ccc(Br)cc2c1SC
InChIInChI=1S/C12H11BrO3S/c1-15-11(14)6-10-12(17-2)8-5-7(13)3-4-9(8)16-10/h3-5H,6H2,1-2H3
InChIKeyINRBZVHJTDFIFQ-UHFFFAOYSA-N
MW315.19 g/mol
LogP3.63
Rot. Bonds3

About methyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate

methyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate (PubChem CID 91384867) has the molecular formula C12H11BrO3S and a molecular weight of 315.19 g/mol. Its IUPAC name is methyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate
PubChem CID91384867
Molecular FormulaC12H11BrO3S
Molecular Weight315.19 g/mol
Exact Mass313.96
IUPAC Namemethyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate
SMILESCOC(=O)Cc1oc2ccc(Br)cc2c1SC
InChIInChI=1S/C12H11BrO3S/c1-15-11(14)6-10-12(17-2)8-5-7(13)3-4-9(8)16-10/h3-5H,6H2,1-2H3
InChIKeyINRBZVHJTDFIFQ-UHFFFAOYSA-N
XLogP3.63
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate?
The IUPAC name of methyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate (CID 91384867) is methyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate.
What is the SMILES notation for methyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate?
The canonical SMILES for methyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate is COC(=O)Cc1oc2ccc(Br)cc2c1SC.
What is the InChIKey of methyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate?
The InChIKey is INRBZVHJTDFIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO3S/c1-15-11(14)6-10-12(17-2)8-5-7(13)3-4-9(8)16-10/h3-5H,6H2,1-2H3.
What are the key properties of methyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate?
methyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate has a molecular weight of 315.19 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate is sourced from PubChem (CID 91384867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).