ethyl 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetate

C13H13BrO4S — CID 91114189

IUPACethyl 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetate
SMILESCCOC(=O)Cc1oc2ccc(Br)cc2c1S(C)=O
InChIInChI=1S/C13H13BrO4S/c1-3-17-12(15)7-11-13(19(2)16)9-6-8(14)4-5-10(9)18-11/h4-6H,3,7H2,1-2H3
InChIKeyKSJQVFNBMDAQMW-UHFFFAOYSA-N
MW345.21 g/mol
LogP3.04
Rot. Bonds4

About ethyl 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetate

ethyl 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetate (PubChem CID 91114189) has the molecular formula C13H13BrO4S and a molecular weight of 345.21 g/mol. Its IUPAC name is ethyl 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetate
PubChem CID91114189
Molecular FormulaC13H13BrO4S
Molecular Weight345.21 g/mol
Exact Mass343.97
IUPAC Nameethyl 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetate
SMILESCCOC(=O)Cc1oc2ccc(Br)cc2c1S(C)=O
InChIInChI=1S/C13H13BrO4S/c1-3-17-12(15)7-11-13(19(2)16)9-6-8(14)4-5-10(9)18-11/h4-6H,3,7H2,1-2H3
InChIKeyKSJQVFNBMDAQMW-UHFFFAOYSA-N
XLogP3.04
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetate?
The IUPAC name of ethyl 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetate (CID 91114189) is ethyl 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetate.
What is the SMILES notation for ethyl 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetate?
The canonical SMILES for ethyl 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetate is CCOC(=O)Cc1oc2ccc(Br)cc2c1S(C)=O.
What is the InChIKey of ethyl 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetate?
The InChIKey is KSJQVFNBMDAQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO4S/c1-3-17-12(15)7-11-13(19(2)16)9-6-8(14)4-5-10(9)18-11/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetate?
ethyl 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetate has a molecular weight of 345.21 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetate is sourced from PubChem (CID 91114189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).