5-[(4-acetyl-2,5-dimethylfuran-3-yl)methylsulfanylmethyl]furan-2-carboxylic acid

C15H16O5S — CID 602926

IUPAC5-[(4-acetyl-2,5-dimethylfuran-3-yl)methylsulfanylmethyl]furan-2-carboxylic acid
SMILESCC(=O)c1c(C)oc(C)c1CSCc1ccc(C(=O)O)o1
InChIInChI=1S/C15H16O5S/c1-8(16)14-10(3)19-9(2)12(14)7-21-6-11-4-5-13(20-11)15(17)18/h4-5H,6-7H2,1-3H3,(H,17,18)
InChIKeyBANBAKFJZYPYHY-UHFFFAOYSA-N
MW308.35 g/mol
LogP3.82
Rot. Bonds6

About 5-[(4-acetyl-2,5-dimethylfuran-3-yl)methylsulfanylmethyl]furan-2-carboxylic acid

5-[(4-acetyl-2,5-dimethylfuran-3-yl)methylsulfanylmethyl]furan-2-carboxylic acid (PubChem CID 602926) has the molecular formula C15H16O5S and a molecular weight of 308.35 g/mol. Its IUPAC name is 5-[(4-acetyl-2,5-dimethylfuran-3-yl)methylsulfanylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-acetyl-2,5-dimethylfuran-3-yl)methylsulfanylmethyl]furan-2-carboxylic acid
PubChem CID602926
Molecular FormulaC15H16O5S
Molecular Weight308.35 g/mol
Exact Mass308.07
IUPAC Name5-[(4-acetyl-2,5-dimethylfuran-3-yl)methylsulfanylmethyl]furan-2-carboxylic acid
SMILESCC(=O)c1c(C)oc(C)c1CSCc1ccc(C(=O)O)o1
InChIInChI=1S/C15H16O5S/c1-8(16)14-10(3)19-9(2)12(14)7-21-6-11-4-5-13(20-11)15(17)18/h4-5H,6-7H2,1-3H3,(H,17,18)
InChIKeyBANBAKFJZYPYHY-UHFFFAOYSA-N
XLogP3.82
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-acetyl-2,5-dimethylfuran-3-yl)methylsulfanylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(4-acetyl-2,5-dimethylfuran-3-yl)methylsulfanylmethyl]furan-2-carboxylic acid (CID 602926) is 5-[(4-acetyl-2,5-dimethylfuran-3-yl)methylsulfanylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(4-acetyl-2,5-dimethylfuran-3-yl)methylsulfanylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(4-acetyl-2,5-dimethylfuran-3-yl)methylsulfanylmethyl]furan-2-carboxylic acid is CC(=O)c1c(C)oc(C)c1CSCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[(4-acetyl-2,5-dimethylfuran-3-yl)methylsulfanylmethyl]furan-2-carboxylic acid?
The InChIKey is BANBAKFJZYPYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5S/c1-8(16)14-10(3)19-9(2)12(14)7-21-6-11-4-5-13(20-11)15(17)18/h4-5H,6-7H2,1-3H3,(H,17,18).
What are the key properties of 5-[(4-acetyl-2,5-dimethylfuran-3-yl)methylsulfanylmethyl]furan-2-carboxylic acid?
5-[(4-acetyl-2,5-dimethylfuran-3-yl)methylsulfanylmethyl]furan-2-carboxylic acid has a molecular weight of 308.35 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-acetyl-2,5-dimethylfuran-3-yl)methylsulfanylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 602926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).