2-methyl-5-(oxolan-2-ylmethylsulfanylmethyl)furan-3-carboxylic acid

C12H16O4S — CID 2859804

IUPAC2-methyl-5-(oxolan-2-ylmethylsulfanylmethyl)furan-3-carboxylic acid
SMILESCc1oc(CSCC2CCCO2)cc1C(=O)O
InChIInChI=1S/C12H16O4S/c1-8-11(12(13)14)5-10(16-8)7-17-6-9-3-2-4-15-9/h5,9H,2-4,6-7H2,1H3,(H,13,14)
InChIKeyGBNFJRLLOAGPHB-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.70
Rot. Bonds5

About 2-methyl-5-(oxolan-2-ylmethylsulfanylmethyl)furan-3-carboxylic acid

2-methyl-5-(oxolan-2-ylmethylsulfanylmethyl)furan-3-carboxylic acid (PubChem CID 2859804) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 2-methyl-5-(oxolan-2-ylmethylsulfanylmethyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-(oxolan-2-ylmethylsulfanylmethyl)furan-3-carboxylic acid
PubChem CID2859804
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name2-methyl-5-(oxolan-2-ylmethylsulfanylmethyl)furan-3-carboxylic acid
SMILESCc1oc(CSCC2CCCO2)cc1C(=O)O
InChIInChI=1S/C12H16O4S/c1-8-11(12(13)14)5-10(16-8)7-17-6-9-3-2-4-15-9/h5,9H,2-4,6-7H2,1H3,(H,13,14)
InChIKeyGBNFJRLLOAGPHB-UHFFFAOYSA-N
XLogP2.70
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methyl-5-(oxolan-2-ylmethylsulfanylmethyl)furan-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-methyl-5-(oxolan-2-ylmethylsulfanylmethyl)furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-(oxolan-2-ylmethylsulfanylmethyl)furan-3-carboxylic acid (CID 2859804) is 2-methyl-5-(oxolan-2-ylmethylsulfanylmethyl)furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-(oxolan-2-ylmethylsulfanylmethyl)furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-(oxolan-2-ylmethylsulfanylmethyl)furan-3-carboxylic acid is Cc1oc(CSCC2CCCO2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-(oxolan-2-ylmethylsulfanylmethyl)furan-3-carboxylic acid?
The InChIKey is GBNFJRLLOAGPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-8-11(12(13)14)5-10(16-8)7-17-6-9-3-2-4-15-9/h5,9H,2-4,6-7H2,1H3,(H,13,14).
What are the key properties of 2-methyl-5-(oxolan-2-ylmethylsulfanylmethyl)furan-3-carboxylic acid?
2-methyl-5-(oxolan-2-ylmethylsulfanylmethyl)furan-3-carboxylic acid has a molecular weight of 256.32 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(oxolan-2-ylmethylsulfanylmethyl)furan-3-carboxylic acid is sourced from PubChem (CID 2859804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).