5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid

C11H14O5S — CID 43618208

IUPAC5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
SMILESCCOC(=O)CSCc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C11H14O5S/c1-3-15-10(12)6-17-5-8-4-9(11(13)14)7(2)16-8/h4H,3,5-6H2,1-2H3,(H,13,14)
InChIKeyXXFXDYDNLGNTQT-UHFFFAOYSA-N
MW258.29 g/mol
LogP2.08
Rot. Bonds6

About 5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid

5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid (PubChem CID 43618208) has the molecular formula C11H14O5S and a molecular weight of 258.29 g/mol. Its IUPAC name is 5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
PubChem CID43618208
Molecular FormulaC11H14O5S
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC Name5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
SMILESCCOC(=O)CSCc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C11H14O5S/c1-3-15-10(12)6-17-5-8-4-9(11(13)14)7(2)16-8/h4H,3,5-6H2,1-2H3,(H,13,14)
InChIKeyXXFXDYDNLGNTQT-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-5-[(5-methylfuran-2-yl)methylsulfanylmethyl]furan-3-carboxylic acid
CID 135253629
5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 66105718
5-[(4-chlorophenyl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 113222013
5-(3-hydroxybutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid
CID 107770104
5-(4-aminobutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid
CID 66225112
5-[(4-methoxyphenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43416939
2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid
CID 844972
5-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 79511165
5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
CID 65293419
5-[(4-bromophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43416917
2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylic acid
CID 104602580
5-[(4-ethoxypiperidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid
CID 61218614

Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid (CID 43618208) is 5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid is CCOC(=O)CSCc1cc(C(=O)O)c(C)o1.
What is the InChIKey of 5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is XXFXDYDNLGNTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S/c1-3-15-10(12)6-17-5-8-4-9(11(13)14)7(2)16-8/h4H,3,5-6H2,1-2H3,(H,13,14).
What are the key properties of 5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid?
5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 258.29 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 43618208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).