2-[(2-methyloxolan-3-yl)sulfanylmethyl]-1-benzofuran-3-carboxylic acid

C15H16O4S — CID 107746132

IUPAC2-[(2-methyloxolan-3-yl)sulfanylmethyl]-1-benzofuran-3-carboxylic acid
SMILESCC1OCCC1SCc1oc2ccccc2c1C(=O)O
InChIInChI=1S/C15H16O4S/c1-9-13(6-7-18-9)20-8-12-14(15(16)17)10-4-2-3-5-11(10)19-12/h2-5,9,13H,6-8H2,1H3,(H,16,17)
InChIKeyLPTJDTGOYKSNOW-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.54
Rot. Bonds4

About 2-[(2-methyloxolan-3-yl)sulfanylmethyl]-1-benzofuran-3-carboxylic acid

2-[(2-methyloxolan-3-yl)sulfanylmethyl]-1-benzofuran-3-carboxylic acid (PubChem CID 107746132) has the molecular formula C15H16O4S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[(2-methyloxolan-3-yl)sulfanylmethyl]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methyloxolan-3-yl)sulfanylmethyl]-1-benzofuran-3-carboxylic acid
PubChem CID107746132
Molecular FormulaC15H16O4S
Molecular Weight292.36 g/mol
Exact Mass292.08
IUPAC Name2-[(2-methyloxolan-3-yl)sulfanylmethyl]-1-benzofuran-3-carboxylic acid
SMILESCC1OCCC1SCc1oc2ccccc2c1C(=O)O
InChIInChI=1S/C15H16O4S/c1-9-13(6-7-18-9)20-8-12-14(15(16)17)10-4-2-3-5-11(10)19-12/h2-5,9,13H,6-8H2,1H3,(H,16,17)
InChIKeyLPTJDTGOYKSNOW-UHFFFAOYSA-N
XLogP3.54
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2-methyloxolan-3-yl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103261797
(2-ethyl-1-benzofuran-3-yl)-(2-methyloxolan-3-yl)methanone
CID 79759524
2-[(cyclopropylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103231163
2-[(2-methyloxolan-3-yl)sulfanylmethyl]-6-nitrobenzoic acid
CID 107746095
5-[(2-methyloxolan-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid
CID 107746093
2-[[(4-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103234011
2-[(4-hydroxypiperidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid
CID 62273423
2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-3-carboxylic acid
CID 62274964
2-[[(3-methylcyclopentyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103266888
2-(propan-2-ylsulfonylmethyl)-1-benzofuran-3-carboxylic acid
CID 55054104
1-(2,6-difluorophenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone
CID 107752436
2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylic acid
CID 62273770

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyloxolan-3-yl)sulfanylmethyl]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-[(2-methyloxolan-3-yl)sulfanylmethyl]-1-benzofuran-3-carboxylic acid (CID 107746132) is 2-[(2-methyloxolan-3-yl)sulfanylmethyl]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-[(2-methyloxolan-3-yl)sulfanylmethyl]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-[(2-methyloxolan-3-yl)sulfanylmethyl]-1-benzofuran-3-carboxylic acid is CC1OCCC1SCc1oc2ccccc2c1C(=O)O.
What is the InChIKey of 2-[(2-methyloxolan-3-yl)sulfanylmethyl]-1-benzofuran-3-carboxylic acid?
The InChIKey is LPTJDTGOYKSNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4S/c1-9-13(6-7-18-9)20-8-12-14(15(16)17)10-4-2-3-5-11(10)19-12/h2-5,9,13H,6-8H2,1H3,(H,16,17).
What are the key properties of 2-[(2-methyloxolan-3-yl)sulfanylmethyl]-1-benzofuran-3-carboxylic acid?
2-[(2-methyloxolan-3-yl)sulfanylmethyl]-1-benzofuran-3-carboxylic acid has a molecular weight of 292.36 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyloxolan-3-yl)sulfanylmethyl]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 107746132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).