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

C11H14O5S — CID 25190437

IUPAC4-(2-carboxypropylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CSCC(C)C(=O)O
InChIInChI=1S/C11H14O5S/c1-6(10(12)13)4-17-5-8-3-9(11(14)15)16-7(8)2/h3,6H,4-5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyZKIDELUROHTLAV-UHFFFAOYSA-N
MW258.29 g/mol
LogP2.24
Rot. Bonds6

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

4-(2-carboxypropylsulfanylmethyl)-5-methylfuran-2-carboxylic acid (PubChem CID 25190437) has the molecular formula C11H14O5S and a molecular weight of 258.29 g/mol. Its IUPAC name is 4-(2-carboxypropylsulfanylmethyl)-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-carboxypropylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
PubChem CID25190437
Molecular FormulaC11H14O5S
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC Name4-(2-carboxypropylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CSCC(C)C(=O)O
InChIInChI=1S/C11H14O5S/c1-6(10(12)13)4-17-5-8-3-9(11(14)15)16-7(8)2/h3,6H,4-5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyZKIDELUROHTLAV-UHFFFAOYSA-N
XLogP2.24
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxypropylsulfanylmethyl)-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-(2-carboxypropylsulfanylmethyl)-5-methylfuran-2-carboxylic acid (CID 25190437) is 4-(2-carboxypropylsulfanylmethyl)-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-(2-carboxypropylsulfanylmethyl)-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-(2-carboxypropylsulfanylmethyl)-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1CSCC(C)C(=O)O.
What is the InChIKey of 4-(2-carboxypropylsulfanylmethyl)-5-methylfuran-2-carboxylic acid?
The InChIKey is ZKIDELUROHTLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S/c1-6(10(12)13)4-17-5-8-3-9(11(14)15)16-7(8)2/h3,6H,4-5H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 4-(2-carboxypropylsulfanylmethyl)-5-methylfuran-2-carboxylic acid?
4-(2-carboxypropylsulfanylmethyl)-5-methylfuran-2-carboxylic acid has a molecular weight of 258.29 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxypropylsulfanylmethyl)-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 25190437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).