5-methyl-4-sulfanylfuran-2-carboxylic acid

C6H6O3S — CID 89383113

IUPAC5-methyl-4-sulfanylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1S
InChIInChI=1S/C6H6O3S/c1-3-5(10)2-4(9-3)6(7)8/h2,10H,1H3,(H,7,8)
InChIKeyCGVHENGYTLTTJV-UHFFFAOYSA-N
MW158.18 g/mol
LogP1.57
Rot. Bonds1

About 5-methyl-4-sulfanylfuran-2-carboxylic acid

5-methyl-4-sulfanylfuran-2-carboxylic acid (PubChem CID 89383113) has the molecular formula C6H6O3S and a molecular weight of 158.18 g/mol. Its IUPAC name is 5-methyl-4-sulfanylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-sulfanylfuran-2-carboxylic acid
PubChem CID89383113
Molecular FormulaC6H6O3S
Molecular Weight158.18 g/mol
Exact Mass158.00
IUPAC Name5-methyl-4-sulfanylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1S
InChIInChI=1S/C6H6O3S/c1-3-5(10)2-4(9-3)6(7)8/h2,10H,1H3,(H,7,8)
InChIKeyCGVHENGYTLTTJV-UHFFFAOYSA-N
XLogP1.57
TPSA50.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-sulfanylfuran-2-carboxylic acid?
The IUPAC name of 5-methyl-4-sulfanylfuran-2-carboxylic acid (CID 89383113) is 5-methyl-4-sulfanylfuran-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-sulfanylfuran-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-sulfanylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1S.
What is the InChIKey of 5-methyl-4-sulfanylfuran-2-carboxylic acid?
The InChIKey is CGVHENGYTLTTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3S/c1-3-5(10)2-4(9-3)6(7)8/h2,10H,1H3,(H,7,8).
What are the key properties of 5-methyl-4-sulfanylfuran-2-carboxylic acid?
5-methyl-4-sulfanylfuran-2-carboxylic acid has a molecular weight of 158.18 g/mol, XLogP of 1.57, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-sulfanylfuran-2-carboxylic acid is sourced from PubChem (CID 89383113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).