5-methyl-4-(2-methylsulfanylethylsulfamoyl)furan-2-carboxylic acid

C9H13NO5S2 — CID 62804483

IUPAC5-methyl-4-(2-methylsulfanylethylsulfamoyl)furan-2-carboxylic acid
SMILESCSCCNS(=O)(=O)c1cc(C(=O)O)oc1C
InChIInChI=1S/C9H13NO5S2/c1-6-8(5-7(15-6)9(11)12)17(13,14)10-3-4-16-2/h5,10H,3-4H2,1-2H3,(H,11,12)
InChIKeyRRLAAEGPEHMZJG-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.93
Rot. Bonds6

About 5-methyl-4-(2-methylsulfanylethylsulfamoyl)furan-2-carboxylic acid

5-methyl-4-(2-methylsulfanylethylsulfamoyl)furan-2-carboxylic acid (PubChem CID 62804483) has the molecular formula C9H13NO5S2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 5-methyl-4-(2-methylsulfanylethylsulfamoyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-(2-methylsulfanylethylsulfamoyl)furan-2-carboxylic acid
PubChem CID62804483
Molecular FormulaC9H13NO5S2
Molecular Weight279.34 g/mol
Exact Mass279.02
IUPAC Name5-methyl-4-(2-methylsulfanylethylsulfamoyl)furan-2-carboxylic acid
SMILESCSCCNS(=O)(=O)c1cc(C(=O)O)oc1C
InChIInChI=1S/C9H13NO5S2/c1-6-8(5-7(15-6)9(11)12)17(13,14)10-3-4-16-2/h5,10H,3-4H2,1-2H3,(H,11,12)
InChIKeyRRLAAEGPEHMZJG-UHFFFAOYSA-N
XLogP0.93
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-4-(pentylsulfamoyl)furan-2-carboxylic acid
CID 62803249
5-methyl-4-(pent-3-ynylsulfamoyl)furan-2-carboxylic acid
CID 116642774
4-(2-ethylsulfinylethylsulfamoyl)-5-methylfuran-2-carboxylic acid
CID 113494489
4-[2-(2-hydroxyethoxy)ethylsulfamoyl]-5-methylfuran-2-carboxylic acid
CID 62805420
4-(hex-5-ynylsulfamoyl)-5-methylfuran-2-carboxylic acid
CID 106209053
4-(3-ethoxypropylsulfamoyl)-5-methylfuran-2-carboxylic acid
CID 62803424
5-methyl-4-[(4-methylphenyl)methylsulfamoyl]furan-2-carboxylic acid
CID 62803246
5-methyl-4-[2-(2-methylpropoxy)ethylsulfamoyl]furan-2-carboxylic acid
CID 104654561
4-[2-(1H-imidazol-5-yl)ethylsulfamoyl]-5-methylfuran-2-carboxylic acid
CID 65232447
4-[2-(furan-2-yl)ethylsulfamoyl]-5-methylfuran-2-carboxylic acid
CID 62804693
5-methyl-4-(2-thiophen-2-ylethylsulfamoyl)furan-2-carboxylic acid
CID 62803418
5-methyl-4-(pyridin-4-ylmethylsulfamoyl)furan-2-carboxylic acid
CID 62804132

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(2-methylsulfanylethylsulfamoyl)furan-2-carboxylic acid?
The IUPAC name of 5-methyl-4-(2-methylsulfanylethylsulfamoyl)furan-2-carboxylic acid (CID 62804483) is 5-methyl-4-(2-methylsulfanylethylsulfamoyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-(2-methylsulfanylethylsulfamoyl)furan-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-(2-methylsulfanylethylsulfamoyl)furan-2-carboxylic acid is CSCCNS(=O)(=O)c1cc(C(=O)O)oc1C.
What is the InChIKey of 5-methyl-4-(2-methylsulfanylethylsulfamoyl)furan-2-carboxylic acid?
The InChIKey is RRLAAEGPEHMZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5S2/c1-6-8(5-7(15-6)9(11)12)17(13,14)10-3-4-16-2/h5,10H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 5-methyl-4-(2-methylsulfanylethylsulfamoyl)furan-2-carboxylic acid?
5-methyl-4-(2-methylsulfanylethylsulfamoyl)furan-2-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(2-methylsulfanylethylsulfamoyl)furan-2-carboxylic acid is sourced from PubChem (CID 62804483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).