5-(carboxymethylsulfanylmethyl)furan-2-carboxylic acid

C8H8O5S — CID 580398

IUPAC5-(carboxymethylsulfanylmethyl)furan-2-carboxylic acid
SMILESO=C(O)CSCc1ccc(C(=O)O)o1
InChIInChI=1S/C8H8O5S/c9-7(10)4-14-3-5-1-2-6(13-5)8(11)12/h1-2H,3-4H2,(H,9,10)(H,11,12)
InChIKeyUDBZYJKNBFOHTQ-UHFFFAOYSA-N
MW216.21 g/mol
LogP1.30
Rot. Bonds5

About 5-(carboxymethylsulfanylmethyl)furan-2-carboxylic acid

5-(carboxymethylsulfanylmethyl)furan-2-carboxylic acid (PubChem CID 580398) has the molecular formula C8H8O5S and a molecular weight of 216.21 g/mol. Its IUPAC name is 5-(carboxymethylsulfanylmethyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(carboxymethylsulfanylmethyl)furan-2-carboxylic acid
PubChem CID580398
Molecular FormulaC8H8O5S
Molecular Weight216.21 g/mol
Exact Mass216.01
IUPAC Name5-(carboxymethylsulfanylmethyl)furan-2-carboxylic acid
SMILESO=C(O)CSCc1ccc(C(=O)O)o1
InChIInChI=1S/C8H8O5S/c9-7(10)4-14-3-5-1-2-6(13-5)8(11)12/h1-2H,3-4H2,(H,9,10)(H,11,12)
InChIKeyUDBZYJKNBFOHTQ-UHFFFAOYSA-N
XLogP1.30
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(carboxymethylsulfanylmethyl)furan-2-carboxylic acid?
The IUPAC name of 5-(carboxymethylsulfanylmethyl)furan-2-carboxylic acid (CID 580398) is 5-(carboxymethylsulfanylmethyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(carboxymethylsulfanylmethyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(carboxymethylsulfanylmethyl)furan-2-carboxylic acid is O=C(O)CSCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-(carboxymethylsulfanylmethyl)furan-2-carboxylic acid?
The InChIKey is UDBZYJKNBFOHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O5S/c9-7(10)4-14-3-5-1-2-6(13-5)8(11)12/h1-2H,3-4H2,(H,9,10)(H,11,12).
What are the key properties of 5-(carboxymethylsulfanylmethyl)furan-2-carboxylic acid?
5-(carboxymethylsulfanylmethyl)furan-2-carboxylic acid has a molecular weight of 216.21 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carboxymethylsulfanylmethyl)furan-2-carboxylic acid is sourced from PubChem (CID 580398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).