3-(methylsulfanylmethyl)-1-benzofuran-4-carboxylic acid

C11H10O3S — CID 117170514

IUPAC3-(methylsulfanylmethyl)-1-benzofuran-4-carboxylic acid
SMILESCSCc1coc2cccc(C(=O)O)c12
InChIInChI=1S/C11H10O3S/c1-15-6-7-5-14-9-4-2-3-8(10(7)9)11(12)13/h2-5H,6H2,1H3,(H,12,13)
InChIKeyYOVBMMDUFUOQNO-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.99
Rot. Bonds3

About 3-(methylsulfanylmethyl)-1-benzofuran-4-carboxylic acid

3-(methylsulfanylmethyl)-1-benzofuran-4-carboxylic acid (PubChem CID 117170514) has the molecular formula C11H10O3S and a molecular weight of 222.26 g/mol. Its IUPAC name is 3-(methylsulfanylmethyl)-1-benzofuran-4-carboxylic acid.

Molecular Properties

Compound Name3-(methylsulfanylmethyl)-1-benzofuran-4-carboxylic acid
PubChem CID117170514
Molecular FormulaC11H10O3S
Molecular Weight222.26 g/mol
Exact Mass222.04
IUPAC Name3-(methylsulfanylmethyl)-1-benzofuran-4-carboxylic acid
SMILESCSCc1coc2cccc(C(=O)O)c12
InChIInChI=1S/C11H10O3S/c1-15-6-7-5-14-9-4-2-3-8(10(7)9)11(12)13/h2-5H,6H2,1H3,(H,12,13)
InChIKeyYOVBMMDUFUOQNO-UHFFFAOYSA-N
XLogP2.99
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(methoxymethyl)-1-benzofuran-4-carboxylic acid
CID 117170513
3-[(2-hydroxyphenoxy)methyl]-1-benzofuran-4-carboxylic acid
CID 117170500
ethane;2-(methylsulfanylmethyl)benzoic acid
CID 145108168
4-[(3-carboxy-1-benzofuran-4-yl)oxymethoxy]-1-benzofuran-3-carboxylic acid
CID 10981445
3-(3-methyl-1-benzofuran-4-yl)propanoic acid
CID 82396704
3-(4-fluoro-1-benzofuran-3-yl)-2-methylpropanoic acid
CID 117119182
4-fluoro-3-(propan-2-ylsulfanylmethyl)-1-benzofuran
CID 117170459
5-(2-methylpropoxy)-4-oxochromene-3-carboxylic acid
CID 46703349
2-(2-methylsulfanylethyl)benzoic acid
CID 115020749
benzene;naphthalene-1,8-dicarboxylic acid
CID 174823001
methyl 2-(methylsulfanylmethyl)benzoate
CID 22072820
naphthalene-1,8-dicarboxylic acid;silver
CID 91865760

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfanylmethyl)-1-benzofuran-4-carboxylic acid?
The IUPAC name of 3-(methylsulfanylmethyl)-1-benzofuran-4-carboxylic acid (CID 117170514) is 3-(methylsulfanylmethyl)-1-benzofuran-4-carboxylic acid.
What is the SMILES notation for 3-(methylsulfanylmethyl)-1-benzofuran-4-carboxylic acid?
The canonical SMILES for 3-(methylsulfanylmethyl)-1-benzofuran-4-carboxylic acid is CSCc1coc2cccc(C(=O)O)c12.
What is the InChIKey of 3-(methylsulfanylmethyl)-1-benzofuran-4-carboxylic acid?
The InChIKey is YOVBMMDUFUOQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3S/c1-15-6-7-5-14-9-4-2-3-8(10(7)9)11(12)13/h2-5H,6H2,1H3,(H,12,13).
What are the key properties of 3-(methylsulfanylmethyl)-1-benzofuran-4-carboxylic acid?
3-(methylsulfanylmethyl)-1-benzofuran-4-carboxylic acid has a molecular weight of 222.26 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfanylmethyl)-1-benzofuran-4-carboxylic acid is sourced from PubChem (CID 117170514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).