2-(benzylsulfanylmethyl)-3H-1-benzofuran-2-carboxylic acid

C17H16O3S — CID 19606349

IUPAC2-(benzylsulfanylmethyl)-3H-1-benzofuran-2-carboxylic acid
SMILESO=C(O)C1(CSCc2ccccc2)Cc2ccccc2O1
InChIInChI=1S/C17H16O3S/c18-16(19)17(10-14-8-4-5-9-15(14)20-17)12-21-11-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,18,19)
InChIKeyYTXKWBRGENHZKP-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.38
Rot. Bonds5

About 2-(benzylsulfanylmethyl)-3H-1-benzofuran-2-carboxylic acid

2-(benzylsulfanylmethyl)-3H-1-benzofuran-2-carboxylic acid (PubChem CID 19606349) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-(benzylsulfanylmethyl)-3H-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name2-(benzylsulfanylmethyl)-3H-1-benzofuran-2-carboxylic acid
PubChem CID19606349
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name2-(benzylsulfanylmethyl)-3H-1-benzofuran-2-carboxylic acid
SMILESO=C(O)C1(CSCc2ccccc2)Cc2ccccc2O1
InChIInChI=1S/C17H16O3S/c18-16(19)17(10-14-8-4-5-9-15(14)20-17)12-21-11-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,18,19)
InChIKeyYTXKWBRGENHZKP-UHFFFAOYSA-N
XLogP3.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfanylmethyl)-3H-1-benzofuran-2-carboxylic acid?
The IUPAC name of 2-(benzylsulfanylmethyl)-3H-1-benzofuran-2-carboxylic acid (CID 19606349) is 2-(benzylsulfanylmethyl)-3H-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 2-(benzylsulfanylmethyl)-3H-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 2-(benzylsulfanylmethyl)-3H-1-benzofuran-2-carboxylic acid is O=C(O)C1(CSCc2ccccc2)Cc2ccccc2O1.
What is the InChIKey of 2-(benzylsulfanylmethyl)-3H-1-benzofuran-2-carboxylic acid?
The InChIKey is YTXKWBRGENHZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c18-16(19)17(10-14-8-4-5-9-15(14)20-17)12-21-11-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,18,19).
What are the key properties of 2-(benzylsulfanylmethyl)-3H-1-benzofuran-2-carboxylic acid?
2-(benzylsulfanylmethyl)-3H-1-benzofuran-2-carboxylic acid has a molecular weight of 300.38 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfanylmethyl)-3H-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 19606349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).