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

C14H14O6S — CID 877361

IUPAC5-[(5-carboxy-2-methylfuran-3-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CSCc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C14H14O6S/c1-7-9(3-12(20-7)14(17)18)5-21-6-10-4-11(13(15)16)8(2)19-10/h3-4H,5-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyHPRRSGUVFUNSCJ-UHFFFAOYSA-N
MW310.33 g/mol
LogP3.32
Rot. Bonds6

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

5-[(5-carboxy-2-methylfuran-3-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid (PubChem CID 877361) has the molecular formula C14H14O6S and a molecular weight of 310.33 g/mol. Its IUPAC name is 5-[(5-carboxy-2-methylfuran-3-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(5-carboxy-2-methylfuran-3-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid
PubChem CID877361
Molecular FormulaC14H14O6S
Molecular Weight310.33 g/mol
Exact Mass310.05
IUPAC Name5-[(5-carboxy-2-methylfuran-3-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CSCc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C14H14O6S/c1-7-9(3-12(20-7)14(17)18)5-21-6-10-4-11(13(15)16)8(2)19-10/h3-4H,5-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyHPRRSGUVFUNSCJ-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 5-[(5-carboxy-2-methylfuran-3-yl)methylsulfanylmethyl]-2-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 5-[(5-carboxy-2-methylfuran-3-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[(5-carboxy-2-methylfuran-3-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid (CID 877361) is 5-[(5-carboxy-2-methylfuran-3-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(5-carboxy-2-methylfuran-3-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(5-carboxy-2-methylfuran-3-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid is Cc1oc(C(=O)O)cc1CSCc1cc(C(=O)O)c(C)o1.
What is the InChIKey of 5-[(5-carboxy-2-methylfuran-3-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is HPRRSGUVFUNSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6S/c1-7-9(3-12(20-7)14(17)18)5-21-6-10-4-11(13(15)16)8(2)19-10/h3-4H,5-6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 5-[(5-carboxy-2-methylfuran-3-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid?
5-[(5-carboxy-2-methylfuran-3-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-[(5-carboxy-2-methylfuran-3-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 877361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).