4-[(3-acetyl-5-methylfuran-2-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid

C15H16O5S — CID 90126077

IUPAC4-[(3-acetyl-5-methylfuran-2-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid
SMILESCC(=O)c1cc(C)oc1CSCc1cc(C(=O)O)oc1C
InChIInChI=1S/C15H16O5S/c1-8-4-12(9(2)16)14(19-8)7-21-6-11-5-13(15(17)18)20-10(11)3/h4-5H,6-7H2,1-3H3,(H,17,18)
InChIKeyLLQHFTNOOOQHOD-UHFFFAOYSA-N
MW308.36 g/mol
LogP3.82
Rot. Bonds6

About 4-[(3-acetyl-5-methylfuran-2-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid

4-[(3-acetyl-5-methylfuran-2-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid (PubChem CID 90126077) has the molecular formula C15H16O5S and a molecular weight of 308.36 g/mol. Its IUPAC name is 4-[(3-acetyl-5-methylfuran-2-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3-acetyl-5-methylfuran-2-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid
PubChem CID90126077
Molecular FormulaC15H16O5S
Molecular Weight308.36 g/mol
Exact Mass308.07
IUPAC Name4-[(3-acetyl-5-methylfuran-2-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid
SMILESCC(=O)c1cc(C)oc1CSCc1cc(C(=O)O)oc1C
InChIInChI=1S/C15H16O5S/c1-8-4-12(9(2)16)14(19-8)7-21-6-11-5-13(15(17)18)20-10(11)3/h4-5H,6-7H2,1-3H3,(H,17,18)
InChIKeyLLQHFTNOOOQHOD-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 ≤ 500308.36
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[(5-carboxy-2-methylfuran-3-yl)methylsulfanyl]ethylsulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 21231587
4-(2-carboxyethylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
CID 121230520
4-(2,3-dihydroxypropylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
CID 79683440
5-methyl-4-(3-methylbutan-2-ylsulfanylmethyl)furan-2-carboxylic acid
CID 107746259
4-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 844983
4-(3-hydroxybutan-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
CID 107770126
4-(4-hydroxybutan-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
CID 66104366
4-[(2,2-dimethylhydrazinyl)methyl]-5-methylfuran-2-carboxylic acid
CID 103260997
4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103261487
4-[(2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 22687747
4-[(3-amino-2-methylphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 79143661
5-methyl-4-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carbohydrazide
CID 63581065

Frequently Asked Questions

What is the IUPAC name of 4-[(3-acetyl-5-methylfuran-2-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[(3-acetyl-5-methylfuran-2-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid (CID 90126077) is 4-[(3-acetyl-5-methylfuran-2-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[(3-acetyl-5-methylfuran-2-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[(3-acetyl-5-methylfuran-2-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid is CC(=O)c1cc(C)oc1CSCc1cc(C(=O)O)oc1C.
What is the InChIKey of 4-[(3-acetyl-5-methylfuran-2-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is LLQHFTNOOOQHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5S/c1-8-4-12(9(2)16)14(19-8)7-21-6-11-5-13(15(17)18)20-10(11)3/h4-5H,6-7H2,1-3H3,(H,17,18).
What are the key properties of 4-[(3-acetyl-5-methylfuran-2-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid?
4-[(3-acetyl-5-methylfuran-2-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 308.36 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 4-[(3-acetyl-5-methylfuran-2-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 90126077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).