2-methyl-5-(3-methylbutylsulfinylmethyl)furan-3-carboxylic acid

C12H18O4S — CID 107753395

IUPAC2-methyl-5-(3-methylbutylsulfinylmethyl)furan-3-carboxylic acid
SMILESCc1oc(CS(=O)CCC(C)C)cc1C(=O)O
InChIInChI=1S/C12H18O4S/c1-8(2)4-5-17(15)7-10-6-11(12(13)14)9(3)16-10/h6,8H,4-5,7H2,1-3H3,(H,13,14)
InChIKeyMYFHDSFWLPXDGO-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.58
Rot. Bonds6

About 2-methyl-5-(3-methylbutylsulfinylmethyl)furan-3-carboxylic acid

2-methyl-5-(3-methylbutylsulfinylmethyl)furan-3-carboxylic acid (PubChem CID 107753395) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-methyl-5-(3-methylbutylsulfinylmethyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-(3-methylbutylsulfinylmethyl)furan-3-carboxylic acid
PubChem CID107753395
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name2-methyl-5-(3-methylbutylsulfinylmethyl)furan-3-carboxylic acid
SMILESCc1oc(CS(=O)CCC(C)C)cc1C(=O)O
InChIInChI=1S/C12H18O4S/c1-8(2)4-5-17(15)7-10-6-11(12(13)14)9(3)16-10/h6,8H,4-5,7H2,1-3H3,(H,13,14)
InChIKeyMYFHDSFWLPXDGO-UHFFFAOYSA-N
XLogP2.58
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(butylsulfinylmethyl)-2-methylfuran-3-carboxylic acid
CID 61302575
2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid
CID 844972
2-methyl-5-[(4-methylpentanoylamino)methyl]furan-3-carboxylic acid
CID 54907438
2-methyl-5-[[methyl(2-methylpropyl)amino]methyl]furan-3-carboxylic acid
CID 43477425
2-methyl-5-[[2-methylpropyl(propan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 54999877
2-methyl-5-[[[methyl(3-methylbutyl)carbamoyl]amino]methyl]furan-3-carboxylic acid
CID 61428919
2-methyl-5-[(2-methylsulfinylpropylamino)methyl]furan-3-carboxylic acid
CID 103265710
5-[(2,4-difluorophenyl)sulfinylmethyl]-2-methylfuran-3-carboxylic acid
CID 61301976
5-[(2,5-difluorophenyl)sulfinylmethyl]-2-methylfuran-3-carboxylic acid
CID 61304372
5-(4-aminobutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid
CID 66225112
5-(3-hydroxybutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid
CID 107770104
2-methyl-5-[[methyl(3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 43570316

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(3-methylbutylsulfinylmethyl)furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-(3-methylbutylsulfinylmethyl)furan-3-carboxylic acid (CID 107753395) is 2-methyl-5-(3-methylbutylsulfinylmethyl)furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-(3-methylbutylsulfinylmethyl)furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-(3-methylbutylsulfinylmethyl)furan-3-carboxylic acid is Cc1oc(CS(=O)CCC(C)C)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-(3-methylbutylsulfinylmethyl)furan-3-carboxylic acid?
The InChIKey is MYFHDSFWLPXDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c1-8(2)4-5-17(15)7-10-6-11(12(13)14)9(3)16-10/h6,8H,4-5,7H2,1-3H3,(H,13,14).
What are the key properties of 2-methyl-5-(3-methylbutylsulfinylmethyl)furan-3-carboxylic acid?
2-methyl-5-(3-methylbutylsulfinylmethyl)furan-3-carboxylic acid has a molecular weight of 258.34 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(3-methylbutylsulfinylmethyl)furan-3-carboxylic acid is sourced from PubChem (CID 107753395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).