5-(2-methylpentylsulfinyl)furan-2-carboxylic acid

C11H16O4S — CID 63946985

IUPAC5-(2-methylpentylsulfinyl)furan-2-carboxylic acid
SMILESCCCC(C)CS(=O)c1ccc(C(=O)O)o1
InChIInChI=1S/C11H16O4S/c1-3-4-8(2)7-16(14)10-6-5-9(15-10)11(12)13/h5-6,8H,3-4,7H2,1-2H3,(H,12,13)
InChIKeyVTXFPBOLIBGTGR-UHFFFAOYSA-N
MW244.31 g/mol
LogP2.52
Rot. Bonds6

About 5-(2-methylpentylsulfinyl)furan-2-carboxylic acid

5-(2-methylpentylsulfinyl)furan-2-carboxylic acid (PubChem CID 63946985) has the molecular formula C11H16O4S and a molecular weight of 244.31 g/mol. Its IUPAC name is 5-(2-methylpentylsulfinyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-methylpentylsulfinyl)furan-2-carboxylic acid
PubChem CID63946985
Molecular FormulaC11H16O4S
Molecular Weight244.31 g/mol
Exact Mass244.08
IUPAC Name5-(2-methylpentylsulfinyl)furan-2-carboxylic acid
SMILESCCCC(C)CS(=O)c1ccc(C(=O)O)o1
InChIInChI=1S/C11H16O4S/c1-3-4-8(2)7-16(14)10-6-5-9(15-10)11(12)13/h5-6,8H,3-4,7H2,1-2H3,(H,12,13)
InChIKeyVTXFPBOLIBGTGR-UHFFFAOYSA-N
XLogP2.52
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]sulfinylfuran-2-carboxylic acid
CID 63946988
5-methylsulfinylfuran-2-carboxylic acid
CID 63946376
5-[1-(butylamino)-1-oxopropan-2-yl]sulfinylfuran-2-carboxylic acid
CID 63944584
5-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]furan-2-carboxylic acid
CID 64777263
5-[(4-iodophenyl)methylsulfinyl]furan-2-carboxylic acid
CID 65477316
5-(1-aminobutyl)furan-2-carboxylic acid
CID 55292890
5-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfinylfuran-2-carboxylic acid
CID 63944972
5-[2-(carbamoylamino)-2-oxoethyl]sulfinylfuran-2-carboxylic acid
CID 63946377
5-(2-oxo-2-piperidin-1-ylethyl)sulfinylfuran-2-carboxylic acid
CID 63944401
5-(1-hydroxypentyl)furan-2-carboxylic acid
CID 103691557
5-hexan-3-yloxycarbonylfuran-2-carboxylic acid
CID 175039918
methyl 5-ethylsulfinylfuran-2-carboxylate
CID 163367683

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpentylsulfinyl)furan-2-carboxylic acid?
The IUPAC name of 5-(2-methylpentylsulfinyl)furan-2-carboxylic acid (CID 63946985) is 5-(2-methylpentylsulfinyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(2-methylpentylsulfinyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(2-methylpentylsulfinyl)furan-2-carboxylic acid is CCCC(C)CS(=O)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-(2-methylpentylsulfinyl)furan-2-carboxylic acid?
The InChIKey is VTXFPBOLIBGTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S/c1-3-4-8(2)7-16(14)10-6-5-9(15-10)11(12)13/h5-6,8H,3-4,7H2,1-2H3,(H,12,13).
What are the key properties of 5-(2-methylpentylsulfinyl)furan-2-carboxylic acid?
5-(2-methylpentylsulfinyl)furan-2-carboxylic acid has a molecular weight of 244.31 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpentylsulfinyl)furan-2-carboxylic acid is sourced from PubChem (CID 63946985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).