2-(2-methylbutylsulfinylmethyl)-1-benzofuran-3-carboxylic acid

C15H18O4S — CID 107753324

IUPAC2-(2-methylbutylsulfinylmethyl)-1-benzofuran-3-carboxylic acid
SMILESCCC(C)CS(=O)Cc1oc2ccccc2c1C(=O)O
InChIInChI=1S/C15H18O4S/c1-3-10(2)8-20(18)9-13-14(15(16)17)11-6-4-5-7-12(11)19-13/h4-7,10H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyDMJQDGBNAJNEFG-UHFFFAOYSA-N
MW294.37 g/mol
LogP3.43
Rot. Bonds6

About 2-(2-methylbutylsulfinylmethyl)-1-benzofuran-3-carboxylic acid

2-(2-methylbutylsulfinylmethyl)-1-benzofuran-3-carboxylic acid (PubChem CID 107753324) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is 2-(2-methylbutylsulfinylmethyl)-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylbutylsulfinylmethyl)-1-benzofuran-3-carboxylic acid
PubChem CID107753324
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Name2-(2-methylbutylsulfinylmethyl)-1-benzofuran-3-carboxylic acid
SMILESCCC(C)CS(=O)Cc1oc2ccccc2c1C(=O)O
InChIInChI=1S/C15H18O4S/c1-3-10(2)8-20(18)9-13-14(15(16)17)11-6-4-5-7-12(11)19-13/h4-7,10H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyDMJQDGBNAJNEFG-UHFFFAOYSA-N
XLogP3.43
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(benzenesulfinylmethyl)-1-benzofuran-3-carboxylic acid
CID 62274634
2-(propan-2-ylsulfonylmethyl)-1-benzofuran-3-carboxylic acid
CID 55054104
2-[(2-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103265730
2-[(4-methylpentan-2-ylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103237666
2-[(2,3-dimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103254414
2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103245339
2-(2-propan-2-yloxyethoxymethyl)-1-benzofuran-3-carboxylic acid
CID 62273945
2-[(1-methylsulfanylpropan-2-ylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103266113
2-[(2,3,3-trimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103262302
2-[(3-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103264990
2-[(5-methylhexylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103260634
2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 62275310

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutylsulfinylmethyl)-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-(2-methylbutylsulfinylmethyl)-1-benzofuran-3-carboxylic acid (CID 107753324) is 2-(2-methylbutylsulfinylmethyl)-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-(2-methylbutylsulfinylmethyl)-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-(2-methylbutylsulfinylmethyl)-1-benzofuran-3-carboxylic acid is CCC(C)CS(=O)Cc1oc2ccccc2c1C(=O)O.
What is the InChIKey of 2-(2-methylbutylsulfinylmethyl)-1-benzofuran-3-carboxylic acid?
The InChIKey is DMJQDGBNAJNEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4S/c1-3-10(2)8-20(18)9-13-14(15(16)17)11-6-4-5-7-12(11)19-13/h4-7,10H,3,8-9H2,1-2H3,(H,16,17).
What are the key properties of 2-(2-methylbutylsulfinylmethyl)-1-benzofuran-3-carboxylic acid?
2-(2-methylbutylsulfinylmethyl)-1-benzofuran-3-carboxylic acid has a molecular weight of 294.37 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutylsulfinylmethyl)-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 107753324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).