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

C14H14O6S — CID 823818

IUPAC4-[(5-carboxy-2-methylfuran-3-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CSCc1cc(C(=O)O)oc1C
InChIInChI=1S/C14H14O6S/c1-7-9(3-11(19-7)13(15)16)5-21-6-10-4-12(14(17)18)20-8(10)2/h3-4H,5-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyFKVLAYSMOHAFOJ-UHFFFAOYSA-N
MW310.33 g/mol
LogP3.32
Rot. Bonds6

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

4-[(5-carboxy-2-methylfuran-3-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid (PubChem CID 823818) has the molecular formula C14H14O6S and a molecular weight of 310.33 g/mol. Its IUPAC name is 4-[(5-carboxy-2-methylfuran-3-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[(5-carboxy-2-methylfuran-3-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid
PubChem CID823818
Molecular FormulaC14H14O6S
Molecular Weight310.33 g/mol
Exact Mass310.05
IUPAC Name4-[(5-carboxy-2-methylfuran-3-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CSCc1cc(C(=O)O)oc1C
InChIInChI=1S/C14H14O6S/c1-7-9(3-11(19-7)13(15)16)5-21-6-10-4-12(14(17)18)20-8(10)2/h3-4H,5-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyFKVLAYSMOHAFOJ-UHFFFAOYSA-N
XLogP3.32
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-({[(3-Carboxy-5-methylfuran-2-yl)methyl]sulfanyl}methyl)-5-methylfuran-2-carboxylic acid
CID 677673
5-{[(4-Acetyl-2,5-dimethyl-3-furyl)methylthio]methyl}furan-2-carboxylic acid
CID 602926
2-{[(5-Carboxyfuran-2-yl)methyl]sulfanyl}butanedioic acid
CID 660371
3-Methyl-5-(phenoxymethyl)furan-2-carboxylic acid
CID 774802
5-[(Butylsulfanyl)methyl]furan-2-carboxylic acid
CID 1939399
5-[(Phenylsulfanyl)methyl]furan-2-carboxylic acid
CID 4642000
5-{[(2-Cyanoethyl)sulfanyl]methyl}-2-furoic acid
CID 2193152
4-{[(4-Carboxy-5-methyl(2-furyl))methylthio]methyl}-5-methylfuran-2-carboxylic acid
CID 877361
4-({[(2-Carboxy-3-furyl)methyl]thio}methyl)-5-methyl-2-furoic acid
CID 877434
5-{[(4-Methylphenyl)sulfonyl]methyl}furan-2-carboxylic acid
CID 9551108
5-{[(Carboxymethyl)sulfanyl]methyl}furan-2-carboxylic acid
CID 580398
5-Benzylsulfanylmethyl-furan-2-carboxylic acid
CID 740365

Frequently Asked Questions

What is the IUPAC name of 4-[(5-carboxy-2-methylfuran-3-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[(5-carboxy-2-methylfuran-3-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid (CID 823818) is 4-[(5-carboxy-2-methylfuran-3-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[(5-carboxy-2-methylfuran-3-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[(5-carboxy-2-methylfuran-3-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1CSCc1cc(C(=O)O)oc1C.
What is the InChIKey of 4-[(5-carboxy-2-methylfuran-3-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is FKVLAYSMOHAFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6S/c1-7-9(3-11(19-7)13(15)16)5-21-6-10-4-12(14(17)18)20-8(10)2/h3-4H,5-6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-[(5-carboxy-2-methylfuran-3-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid?
4-[(5-carboxy-2-methylfuran-3-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 310.33 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-carboxy-2-methylfuran-3-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 823818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).