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

C14H14O6S — CID 677674

IUPAC5-[(4-carboxy-5-methylfuran-2-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CSCc2cc(C(=O)O)c(C)o2)cc1C(=O)O
InChIInChI=1S/C14H14O6S/c1-7-11(13(15)16)3-9(19-7)5-21-6-10-4-12(14(17)18)8(2)20-10/h3-4H,5-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyNZYGSXIHAOWTMO-UHFFFAOYSA-N
MW310.33 g/mol
LogP3.32
Rot. Bonds6

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

5-[(4-carboxy-5-methylfuran-2-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid (PubChem CID 677674) has the molecular formula C14H14O6S and a molecular weight of 310.33 g/mol. Its IUPAC name is 5-[(4-carboxy-5-methylfuran-2-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-carboxy-5-methylfuran-2-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid
PubChem CID677674
Molecular FormulaC14H14O6S
Molecular Weight310.33 g/mol
Exact Mass310.05
IUPAC Name5-[(4-carboxy-5-methylfuran-2-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CSCc2cc(C(=O)O)c(C)o2)cc1C(=O)O
InChIInChI=1S/C14H14O6S/c1-7-11(13(15)16)3-9(19-7)5-21-6-10-4-12(14(17)18)8(2)20-10/h3-4H,5-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyNZYGSXIHAOWTMO-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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Frequently Asked Questions

What is the IUPAC name of 5-[(4-carboxy-5-methylfuran-2-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[(4-carboxy-5-methylfuran-2-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid (CID 677674) is 5-[(4-carboxy-5-methylfuran-2-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(4-carboxy-5-methylfuran-2-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(4-carboxy-5-methylfuran-2-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CSCc2cc(C(=O)O)c(C)o2)cc1C(=O)O.
What is the InChIKey of 5-[(4-carboxy-5-methylfuran-2-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is NZYGSXIHAOWTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6S/c1-7-11(13(15)16)3-9(19-7)5-21-6-10-4-12(14(17)18)8(2)20-10/h3-4H,5-6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 5-[(4-carboxy-5-methylfuran-2-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid?
5-[(4-carboxy-5-methylfuran-2-yl)methylsulfanylmethyl]-2-methylfuran-3-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 5-[(4-carboxy-5-methylfuran-2-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 677674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).