2-(3-ethylsulfanyl-5-fluoro-1-benzofuran-2-yl)acetic acid

C12H11FO3S — CID 91175824

IUPAC2-(3-ethylsulfanyl-5-fluoro-1-benzofuran-2-yl)acetic acid
SMILESCCSc1c(CC(=O)O)oc2ccc(F)cc12
InChIInChI=1S/C12H11FO3S/c1-2-17-12-8-5-7(13)3-4-9(8)16-10(12)6-11(14)15/h3-5H,2,6H2,1H3,(H,14,15)
InChIKeyXIACXQKNXVGENQ-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.31
Rot. Bonds4

About 2-(3-ethylsulfanyl-5-fluoro-1-benzofuran-2-yl)acetic acid

2-(3-ethylsulfanyl-5-fluoro-1-benzofuran-2-yl)acetic acid (PubChem CID 91175824) has the molecular formula C12H11FO3S and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-(3-ethylsulfanyl-5-fluoro-1-benzofuran-2-yl)acetic acid.

Molecular Properties

Compound Name2-(3-ethylsulfanyl-5-fluoro-1-benzofuran-2-yl)acetic acid
PubChem CID91175824
Molecular FormulaC12H11FO3S
Molecular Weight254.28 g/mol
Exact Mass254.04
IUPAC Name2-(3-ethylsulfanyl-5-fluoro-1-benzofuran-2-yl)acetic acid
SMILESCCSc1c(CC(=O)O)oc2ccc(F)cc12
InChIInChI=1S/C12H11FO3S/c1-2-17-12-8-5-7(13)3-4-9(8)16-10(12)6-11(14)15/h3-5H,2,6H2,1H3,(H,14,15)
InChIKeyXIACXQKNXVGENQ-UHFFFAOYSA-N
XLogP3.31
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfanyl-5-fluoro-1-benzofuran-2-yl)acetic acid?
The IUPAC name of 2-(3-ethylsulfanyl-5-fluoro-1-benzofuran-2-yl)acetic acid (CID 91175824) is 2-(3-ethylsulfanyl-5-fluoro-1-benzofuran-2-yl)acetic acid.
What is the SMILES notation for 2-(3-ethylsulfanyl-5-fluoro-1-benzofuran-2-yl)acetic acid?
The canonical SMILES for 2-(3-ethylsulfanyl-5-fluoro-1-benzofuran-2-yl)acetic acid is CCSc1c(CC(=O)O)oc2ccc(F)cc12.
What is the InChIKey of 2-(3-ethylsulfanyl-5-fluoro-1-benzofuran-2-yl)acetic acid?
The InChIKey is XIACXQKNXVGENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FO3S/c1-2-17-12-8-5-7(13)3-4-9(8)16-10(12)6-11(14)15/h3-5H,2,6H2,1H3,(H,14,15).
What are the key properties of 2-(3-ethylsulfanyl-5-fluoro-1-benzofuran-2-yl)acetic acid?
2-(3-ethylsulfanyl-5-fluoro-1-benzofuran-2-yl)acetic acid has a molecular weight of 254.28 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfanyl-5-fluoro-1-benzofuran-2-yl)acetic acid is sourced from PubChem (CID 91175824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).