3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)butanoic acid

C13H16O3S — CID 66348378

IUPAC3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)butanoic acid
SMILESCC(CC(=O)O)SCC1Cc2ccccc2O1
InChIInChI=1S/C13H16O3S/c1-9(6-13(14)15)17-8-11-7-10-4-2-3-5-12(10)16-11/h2-5,9,11H,6-8H2,1H3,(H,14,15)
InChIKeyMEDVOJCQNZBMHZ-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.59
Rot. Bonds5

About 3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)butanoic acid

3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)butanoic acid (PubChem CID 66348378) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)butanoic acid
PubChem CID66348378
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)butanoic acid
SMILESCC(CC(=O)O)SCC1Cc2ccccc2O1
InChIInChI=1S/C13H16O3S/c1-9(6-13(14)15)17-8-11-7-10-4-2-3-5-12(10)16-11/h2-5,9,11H,6-8H2,1H3,(H,14,15)
InChIKeyMEDVOJCQNZBMHZ-UHFFFAOYSA-N
XLogP2.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)butanoic acid
CID 66136945
2-(methylsulfanylmethyl)-2,3-dihydro-1-benzofuran
CID 12872573
1-[4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)phenyl]ethanol
CID 66365412
(2R)-2-(2,3-dihydro-1-benzofuran-2-ylmethoxy)propanoic acid
CID 104875432
3-[2,3-dihydro-1-benzofuran-2-ylmethyl(propan-2-yl)amino]propanoic acid
CID 66364191
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methylpentanoic acid
CID 66365369
3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-oxopropanoic acid
CID 62229922
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3,3-diphenylpropanamide
CID 55613114
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)azetidine-3-carboxylic acid
CID 66364000
3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)butanamide
CID 115676291
2-(aminomethyl)-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-methylbutanoic acid
CID 106488473
4-(2,3-dihydro-1-benzofuran-2-yl)-3-methylbutan-2-ol
CID 66363239

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)butanoic acid?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)butanoic acid (CID 66348378) is 3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)butanoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)butanoic acid?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)butanoic acid is CC(CC(=O)O)SCC1Cc2ccccc2O1.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)butanoic acid?
The InChIKey is MEDVOJCQNZBMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-9(6-13(14)15)17-8-11-7-10-4-2-3-5-12(10)16-11/h2-5,9,11H,6-8H2,1H3,(H,14,15).
What are the key properties of 3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)butanoic acid?
3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)butanoic acid has a molecular weight of 252.33 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)butanoic acid is sourced from PubChem (CID 66348378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).