5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylfuran-2-carboxylic acid

C11H14O5S — CID 63942948

IUPAC5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylfuran-2-carboxylic acid
SMILESCC(C)(C)OC(=O)CSc1ccc(C(=O)O)o1
InChIInChI=1S/C11H14O5S/c1-11(2,3)16-8(12)6-17-9-5-4-7(15-9)10(13)14/h4-5H,6H2,1-3H3,(H,13,14)
InChIKeyIKGSAILSVQYLSN-UHFFFAOYSA-N
MW258.29 g/mol
LogP2.41
Rot. Bonds4

About 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylfuran-2-carboxylic acid

5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylfuran-2-carboxylic acid (PubChem CID 63942948) has the molecular formula C11H14O5S and a molecular weight of 258.29 g/mol. Its IUPAC name is 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylfuran-2-carboxylic acid
PubChem CID63942948
Molecular FormulaC11H14O5S
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC Name5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylfuran-2-carboxylic acid
SMILESCC(C)(C)OC(=O)CSc1ccc(C(=O)O)o1
InChIInChI=1S/C11H14O5S/c1-11(2,3)16-8(12)6-17-9-5-4-7(15-9)10(13)14/h4-5H,6H2,1-3H3,(H,13,14)
InChIKeyIKGSAILSVQYLSN-UHFFFAOYSA-N
XLogP2.41
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-methylidenebutylsulfanyl)furan-2-carboxylic acid
CID 66044939
5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]furan-2-carboxylic acid
CID 81462245
4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 115571935
5-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid
CID 63941798
5-[2-(azocan-1-yl)-2-oxoethyl]sulfanylfuran-2-carboxylic acid
CID 63942950
tert-butyl 2-[[5-(methylaminomethyl)-2-pyridinyl]sulfanyl]acetate
CID 116687805
5-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid
CID 63941977
5-(2-aminoethylsulfanyl)furan-2-carboxylic acid
CID 63942556
5-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid
CID 63941429
5-pentylsulfanylfuran-2-carboxylic acid
CID 21162492
5-[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl]sulfanylfuran-2-carboxylic acid
CID 63943347
5-(3-hydroxy-2-methylpropyl)sulfanylfuran-2-carboxylic acid
CID 66104193

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylfuran-2-carboxylic acid?
The IUPAC name of 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylfuran-2-carboxylic acid (CID 63942948) is 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylfuran-2-carboxylic acid?
The canonical SMILES for 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylfuran-2-carboxylic acid is CC(C)(C)OC(=O)CSc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylfuran-2-carboxylic acid?
The InChIKey is IKGSAILSVQYLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S/c1-11(2,3)16-8(12)6-17-9-5-4-7(15-9)10(13)14/h4-5H,6H2,1-3H3,(H,13,14).
What are the key properties of 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylfuran-2-carboxylic acid?
5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylfuran-2-carboxylic acid has a molecular weight of 258.29 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylfuran-2-carboxylic acid is sourced from PubChem (CID 63942948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).