4-(2-carboxyethylsulfanylmethyl)-5-methylfuran-2-carboxylic acid

C10H12O5S — CID 121230520

IUPAC4-(2-carboxyethylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CSCCC(=O)O
InChIInChI=1S/C10H12O5S/c1-6-7(4-8(15-6)10(13)14)5-16-3-2-9(11)12/h4H,2-3,5H2,1H3,(H,11,12)(H,13,14)
InChIKeyUHGVKRKPOZQDQJ-UHFFFAOYSA-N
MW244.27 g/mol
LogP1.99
Rot. Bonds6

About 4-(2-carboxyethylsulfanylmethyl)-5-methylfuran-2-carboxylic acid

4-(2-carboxyethylsulfanylmethyl)-5-methylfuran-2-carboxylic acid (PubChem CID 121230520) has the molecular formula C10H12O5S and a molecular weight of 244.27 g/mol. Its IUPAC name is 4-(2-carboxyethylsulfanylmethyl)-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-carboxyethylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
PubChem CID121230520
Molecular FormulaC10H12O5S
Molecular Weight244.27 g/mol
Exact Mass244.04
IUPAC Name4-(2-carboxyethylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CSCCC(=O)O
InChIInChI=1S/C10H12O5S/c1-6-7(4-8(15-6)10(13)14)5-16-3-2-9(11)12/h4H,2-3,5H2,1H3,(H,11,12)(H,13,14)
InChIKeyUHGVKRKPOZQDQJ-UHFFFAOYSA-N
XLogP1.99
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyethylsulfanylmethyl)-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-(2-carboxyethylsulfanylmethyl)-5-methylfuran-2-carboxylic acid (CID 121230520) is 4-(2-carboxyethylsulfanylmethyl)-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-(2-carboxyethylsulfanylmethyl)-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-(2-carboxyethylsulfanylmethyl)-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1CSCCC(=O)O.
What is the InChIKey of 4-(2-carboxyethylsulfanylmethyl)-5-methylfuran-2-carboxylic acid?
The InChIKey is UHGVKRKPOZQDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5S/c1-6-7(4-8(15-6)10(13)14)5-16-3-2-9(11)12/h4H,2-3,5H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 4-(2-carboxyethylsulfanylmethyl)-5-methylfuran-2-carboxylic acid?
4-(2-carboxyethylsulfanylmethyl)-5-methylfuran-2-carboxylic acid has a molecular weight of 244.27 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethylsulfanylmethyl)-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 121230520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).