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

C14H14O6S — CID 677672

IUPAC2-[(4-carboxy-5-methylfuran-2-yl)methylsulfanylmethyl]-5-methylfuran-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(CSCc2cc(C(=O)O)c(C)o2)o1
InChIInChI=1S/C14H14O6S/c1-7-3-11(14(17)18)12(19-7)6-21-5-9-4-10(13(15)16)8(2)20-9/h3-4H,5-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyIEWKDARHGVRUJJ-UHFFFAOYSA-N
MW310.33 g/mol
LogP3.32
Rot. Bonds6

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

2-[(4-carboxy-5-methylfuran-2-yl)methylsulfanylmethyl]-5-methylfuran-3-carboxylic acid (PubChem CID 677672) has the molecular formula C14H14O6S and a molecular weight of 310.33 g/mol. Its IUPAC name is 2-[(4-carboxy-5-methylfuran-2-yl)methylsulfanylmethyl]-5-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-carboxy-5-methylfuran-2-yl)methylsulfanylmethyl]-5-methylfuran-3-carboxylic acid
PubChem CID677672
Molecular FormulaC14H14O6S
Molecular Weight310.33 g/mol
Exact Mass310.05
IUPAC Name2-[(4-carboxy-5-methylfuran-2-yl)methylsulfanylmethyl]-5-methylfuran-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(CSCc2cc(C(=O)O)c(C)o2)o1
InChIInChI=1S/C14H14O6S/c1-7-3-11(14(17)18)12(19-7)6-21-5-9-4-10(13(15)16)8(2)20-9/h3-4H,5-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyIEWKDARHGVRUJJ-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carboxy-5-methylfuran-2-yl)methylsulfanylmethyl]-5-methylfuran-3-carboxylic acid?
The IUPAC name of 2-[(4-carboxy-5-methylfuran-2-yl)methylsulfanylmethyl]-5-methylfuran-3-carboxylic acid (CID 677672) is 2-[(4-carboxy-5-methylfuran-2-yl)methylsulfanylmethyl]-5-methylfuran-3-carboxylic acid.
What is the SMILES notation for 2-[(4-carboxy-5-methylfuran-2-yl)methylsulfanylmethyl]-5-methylfuran-3-carboxylic acid?
The canonical SMILES for 2-[(4-carboxy-5-methylfuran-2-yl)methylsulfanylmethyl]-5-methylfuran-3-carboxylic acid is Cc1cc(C(=O)O)c(CSCc2cc(C(=O)O)c(C)o2)o1.
What is the InChIKey of 2-[(4-carboxy-5-methylfuran-2-yl)methylsulfanylmethyl]-5-methylfuran-3-carboxylic acid?
The InChIKey is IEWKDARHGVRUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6S/c1-7-3-11(14(17)18)12(19-7)6-21-5-9-4-10(13(15)16)8(2)20-9/h3-4H,5-6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(4-carboxy-5-methylfuran-2-yl)methylsulfanylmethyl]-5-methylfuran-3-carboxylic acid?
2-[(4-carboxy-5-methylfuran-2-yl)methylsulfanylmethyl]-5-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 2-[(4-carboxy-5-methylfuran-2-yl)methylsulfanylmethyl]-5-methylfuran-3-carboxylic acid is sourced from PubChem (CID 677672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).