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

C15H18O3S — CID 107746310

IUPAC3-(2-methylbutylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
SMILESCCC(C)CSCc1c(C(=O)O)oc2ccccc12
InChIInChI=1S/C15H18O3S/c1-3-10(2)8-19-9-12-11-6-4-5-7-13(11)18-14(12)15(16)17/h4-7,10H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyNXOSDLXIWQUIMD-UHFFFAOYSA-N
MW278.37 g/mol
LogP4.41
Rot. Bonds6

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

3-(2-methylbutylsulfanylmethyl)-1-benzofuran-2-carboxylic acid (PubChem CID 107746310) has the molecular formula C15H18O3S and a molecular weight of 278.37 g/mol. Its IUPAC name is 3-(2-methylbutylsulfanylmethyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylbutylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
PubChem CID107746310
Molecular FormulaC15H18O3S
Molecular Weight278.37 g/mol
Exact Mass278.10
IUPAC Name3-(2-methylbutylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
SMILESCCC(C)CSCc1c(C(=O)O)oc2ccccc12
InChIInChI=1S/C15H18O3S/c1-3-10(2)8-19-9-12-11-6-4-5-7-13(11)18-14(12)15(16)17/h4-7,10H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyNXOSDLXIWQUIMD-UHFFFAOYSA-N
XLogP4.41
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(propylsulfanylmethyl)-1-benzofuran-2-carbohydrazide
CID 63581746
3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
CID 61382547
3-[[methyl(pentan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 43572303
3-(butan-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide
CID 63580272
3-(propylaminomethyl)-1-benzofuran-2-carboxylic acid
CID 103235081
3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
CID 2478636
3-[(pent-1-yn-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 106231848
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 8526834
3-(2-ethoxyethoxymethyl)-1-benzofuran-2-carboxylic acid
CID 43120654
3-[(4-hydroxypentan-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103263679
3-[(1-methylpyrazol-4-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
CID 61384802
3-[(3-amino-4-pyridinyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
CID 61318837

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbutylsulfanylmethyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-(2-methylbutylsulfanylmethyl)-1-benzofuran-2-carboxylic acid (CID 107746310) is 3-(2-methylbutylsulfanylmethyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-(2-methylbutylsulfanylmethyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-(2-methylbutylsulfanylmethyl)-1-benzofuran-2-carboxylic acid is CCC(C)CSCc1c(C(=O)O)oc2ccccc12.
What is the InChIKey of 3-(2-methylbutylsulfanylmethyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is NXOSDLXIWQUIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3S/c1-3-10(2)8-19-9-12-11-6-4-5-7-13(11)18-14(12)15(16)17/h4-7,10H,3,8-9H2,1-2H3,(H,16,17).
What are the key properties of 3-(2-methylbutylsulfanylmethyl)-1-benzofuran-2-carboxylic acid?
3-(2-methylbutylsulfanylmethyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 278.37 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutylsulfanylmethyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 107746310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).