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

C13H12O6S — CID 877434

IUPAC4-[(2-carboxyfuran-3-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CSCc1ccoc1C(=O)O
InChIInChI=1S/C13H12O6S/c1-7-9(4-10(19-7)12(14)15)6-20-5-8-2-3-18-11(8)13(16)17/h2-4H,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyHRVDFCIZZAXAEH-UHFFFAOYSA-N
MW296.30 g/mol
LogP3.01
Rot. Bonds6

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

4-[(2-carboxyfuran-3-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid (PubChem CID 877434) has the molecular formula C13H12O6S and a molecular weight of 296.30 g/mol. Its IUPAC name is 4-[(2-carboxyfuran-3-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-carboxyfuran-3-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid
PubChem CID877434
Molecular FormulaC13H12O6S
Molecular Weight296.30 g/mol
Exact Mass296.04
IUPAC Name4-[(2-carboxyfuran-3-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CSCc1ccoc1C(=O)O
InChIInChI=1S/C13H12O6S/c1-7-9(4-10(19-7)12(14)15)6-20-5-8-2-3-18-11(8)13(16)17/h2-4H,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyHRVDFCIZZAXAEH-UHFFFAOYSA-N
XLogP3.01
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-carboxyfuran-3-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[(2-carboxyfuran-3-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid (CID 877434) is 4-[(2-carboxyfuran-3-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[(2-carboxyfuran-3-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[(2-carboxyfuran-3-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1CSCc1ccoc1C(=O)O.
What is the InChIKey of 4-[(2-carboxyfuran-3-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is HRVDFCIZZAXAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O6S/c1-7-9(4-10(19-7)12(14)15)6-20-5-8-2-3-18-11(8)13(16)17/h2-4H,5-6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-[(2-carboxyfuran-3-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid?
4-[(2-carboxyfuran-3-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 296.30 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-carboxyfuran-3-yl)methylsulfanylmethyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 877434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).