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

C17H14O3S — CID 2478633

IUPAC3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1CSCc1ccccc1
InChIInChI=1S/C17H14O3S/c18-17(19)16-14(13-8-4-5-9-15(13)20-16)11-21-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,19)
InChIKeyJWTQNYOHZGHMMU-UHFFFAOYSA-N
MW298.36 g/mol
LogP4.56
Rot. Bonds5

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

3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxylic acid (PubChem CID 2478633) has the molecular formula C17H14O3S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
PubChem CID2478633
Molecular FormulaC17H14O3S
Molecular Weight298.36 g/mol
Exact Mass298.07
IUPAC Name3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1CSCc1ccccc1
InChIInChI=1S/C17H14O3S/c18-17(19)16-14(13-8-4-5-9-15(13)20-16)11-21-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,19)
InChIKeyJWTQNYOHZGHMMU-UHFFFAOYSA-N
XLogP4.56
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Benzofuran-2-carboxylic acid
CID 10331
3-Methyl-1-benzofuran-2-carboxylic acid
CID 600591
3-Methylnaphtho[1,2-b]furan-2-carboxylic acid
CID 2402161
3-(Phenoxymethyl)-2-benzofurancarboxylic acid
CID 120004
Naphtho[2,1-b]furan-2-carboxylic acid
CID 751538
4-Benzofuran-2-yl-4-hydroxy-cyclohexa-2,5-dienone
CID 482699
4-(1-Benzofuran-2-yl)-4-hydroxynaphthalen-1-one
CID 9943486
[3-(2,2-Diphenyl-ethylsulfanylmethyl)-benzofuran-7-yloxy]-acetic acid
CID 11166017
{3-[3-(2,2-Diphenyl-ethylsulfanyl)-propyl]-benzofuran-7-yloxy}-acetic acid
CID 11201693
[3-(2-Benzhydrylsulfanyl-ethyl)-2-hydroxymethyl-benzofuran-7-yloxy]-acetic acid
CID 11282319
{3-[2-(3,3-Diphenyl-propylsulfanyl)-ethyl]-benzofuran-7-yloxy}-acetic acid
CID 11293771
(3-(2-(Diphenylmethyl)thioethyl)benzofuran-7-yloxy)acetic acid
CID 11316066

Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxylic acid (CID 2478633) is 3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxylic acid is O=C(O)c1oc2ccccc2c1CSCc1ccccc1.
What is the InChIKey of 3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is JWTQNYOHZGHMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3S/c18-17(19)16-14(13-8-4-5-9-15(13)20-16)11-21-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,19).
What are the key properties of 3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxylic acid?
3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 2478633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).