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

C12H11FO3S — CID 90840521

IUPACmethyl 2-(5-fluoro-3-methylsulfanyl-1-benzofuran-2-yl)acetate
SMILESCOC(=O)Cc1oc2ccc(F)cc2c1SC
InChIInChI=1S/C12H11FO3S/c1-15-11(14)6-10-12(17-2)8-5-7(13)3-4-9(8)16-10/h3-5H,6H2,1-2H3
InChIKeyZXBWQYBMRHWABE-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.01
Rot. Bonds3

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

methyl 2-(5-fluoro-3-methylsulfanyl-1-benzofuran-2-yl)acetate (PubChem CID 90840521) has the molecular formula C12H11FO3S and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl 2-(5-fluoro-3-methylsulfanyl-1-benzofuran-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-fluoro-3-methylsulfanyl-1-benzofuran-2-yl)acetate
PubChem CID90840521
Molecular FormulaC12H11FO3S
Molecular Weight254.28 g/mol
Exact Mass254.04
IUPAC Namemethyl 2-(5-fluoro-3-methylsulfanyl-1-benzofuran-2-yl)acetate
SMILESCOC(=O)Cc1oc2ccc(F)cc2c1SC
InChIInChI=1S/C12H11FO3S/c1-15-11(14)6-10-12(17-2)8-5-7(13)3-4-9(8)16-10/h3-5H,6H2,1-2H3
InChIKeyZXBWQYBMRHWABE-UHFFFAOYSA-N
XLogP3.01
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-fluoro-3-methylsulfanyl-1-benzofuran-2-yl)acetate?
The IUPAC name of methyl 2-(5-fluoro-3-methylsulfanyl-1-benzofuran-2-yl)acetate (CID 90840521) is methyl 2-(5-fluoro-3-methylsulfanyl-1-benzofuran-2-yl)acetate.
What is the SMILES notation for methyl 2-(5-fluoro-3-methylsulfanyl-1-benzofuran-2-yl)acetate?
The canonical SMILES for methyl 2-(5-fluoro-3-methylsulfanyl-1-benzofuran-2-yl)acetate is COC(=O)Cc1oc2ccc(F)cc2c1SC.
What is the InChIKey of methyl 2-(5-fluoro-3-methylsulfanyl-1-benzofuran-2-yl)acetate?
The InChIKey is ZXBWQYBMRHWABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FO3S/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-fluoro-3-methylsulfanyl-1-benzofuran-2-yl)acetate?
methyl 2-(5-fluoro-3-methylsulfanyl-1-benzofuran-2-yl)acetate has a molecular weight of 254.28 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-fluoro-3-methylsulfanyl-1-benzofuran-2-yl)acetate is sourced from PubChem (CID 90840521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).