5-[1-(2-ethoxy-2-oxoethyl)sulfanylethyl]furan-2-carboxylic acid

C11H14O5S — CID 79084512

IUPAC5-[1-(2-ethoxy-2-oxoethyl)sulfanylethyl]furan-2-carboxylic acid
SMILESCCOC(=O)CSC(C)c1ccc(C(=O)O)o1
InChIInChI=1S/C11H14O5S/c1-3-15-10(12)6-17-7(2)8-4-5-9(16-8)11(13)14/h4-5,7H,3,6H2,1-2H3,(H,13,14)
InChIKeyJLCKZEMVGROWMD-UHFFFAOYSA-N
MW258.29 g/mol
LogP2.34
Rot. Bonds6

About 5-[1-(2-ethoxy-2-oxoethyl)sulfanylethyl]furan-2-carboxylic acid

5-[1-(2-ethoxy-2-oxoethyl)sulfanylethyl]furan-2-carboxylic acid (PubChem CID 79084512) has the molecular formula C11H14O5S and a molecular weight of 258.29 g/mol. Its IUPAC name is 5-[1-(2-ethoxy-2-oxoethyl)sulfanylethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(2-ethoxy-2-oxoethyl)sulfanylethyl]furan-2-carboxylic acid
PubChem CID79084512
Molecular FormulaC11H14O5S
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC Name5-[1-(2-ethoxy-2-oxoethyl)sulfanylethyl]furan-2-carboxylic acid
SMILESCCOC(=O)CSC(C)c1ccc(C(=O)O)o1
InChIInChI=1S/C11H14O5S/c1-3-15-10(12)6-17-7(2)8-4-5-9(16-8)11(13)14/h4-5,7H,3,6H2,1-2H3,(H,13,14)
InChIKeyJLCKZEMVGROWMD-UHFFFAOYSA-N
XLogP2.34
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-(3-aminopropylsulfanyl)ethyl]furan-2-carboxylic acid
CID 79083738
5-[1-(dibutylamino)ethyl]furan-2-carboxylic acid
CID 22686704
5-(1-propan-2-ylsulfanylethyl)furan-2-carboxylic acid
CID 79084607
5-[1-(dipropylamino)ethyl]furan-2-carboxylic acid
CID 20986641
5-[1-[bis(2-amino-2-oxoethyl)amino]ethyl]furan-2-carboxylic acid
CID 79090734
5-[1-[butyl(ethyl)amino]ethyl]furan-2-carboxylic acid
CID 20992998
5-(1-hydroxypentyl)furan-2-carboxylic acid
CID 103691557
5-(1-aminobutyl)furan-2-carboxylic acid
CID 55292890
ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate
CID 113218278
5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
CID 65293419
5-[1-(5-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylic acid
CID 79141045
5-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylic acid
CID 78979672

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-ethoxy-2-oxoethyl)sulfanylethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-(2-ethoxy-2-oxoethyl)sulfanylethyl]furan-2-carboxylic acid (CID 79084512) is 5-[1-(2-ethoxy-2-oxoethyl)sulfanylethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-(2-ethoxy-2-oxoethyl)sulfanylethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-(2-ethoxy-2-oxoethyl)sulfanylethyl]furan-2-carboxylic acid is CCOC(=O)CSC(C)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[1-(2-ethoxy-2-oxoethyl)sulfanylethyl]furan-2-carboxylic acid?
The InChIKey is JLCKZEMVGROWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S/c1-3-15-10(12)6-17-7(2)8-4-5-9(16-8)11(13)14/h4-5,7H,3,6H2,1-2H3,(H,13,14).
What are the key properties of 5-[1-(2-ethoxy-2-oxoethyl)sulfanylethyl]furan-2-carboxylic acid?
5-[1-(2-ethoxy-2-oxoethyl)sulfanylethyl]furan-2-carboxylic acid has a molecular weight of 258.29 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-ethoxy-2-oxoethyl)sulfanylethyl]furan-2-carboxylic acid is sourced from PubChem (CID 79084512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).