3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]butanoic acid

C14H18O4S — CID 66114817

IUPAC3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]butanoic acid
SMILESCC(CC(=O)O)S(=O)CCc1ccc2c(c1)CCO2
InChIInChI=1S/C14H18O4S/c1-10(8-14(15)16)19(17)7-5-11-2-3-13-12(9-11)4-6-18-13/h2-3,9-10H,4-8H2,1H3,(H,15,16)
InChIKeyXIHKOZAYSRHYRL-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.78
Rot. Bonds6

About 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]butanoic acid

3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]butanoic acid (PubChem CID 66114817) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]butanoic acid.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]butanoic acid
PubChem CID66114817
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]butanoic acid
SMILESCC(CC(=O)O)S(=O)CCc1ccc2c(c1)CCO2
InChIInChI=1S/C14H18O4S/c1-10(8-14(15)16)19(17)7-5-11-2-3-13-12(9-11)4-6-18-13/h2-3,9-10H,4-8H2,1H3,(H,15,16)
InChIKeyXIHKOZAYSRHYRL-UHFFFAOYSA-N
XLogP1.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-methylbutanoic acid
CID 115220019
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]propan-2-amine
CID 81189992
3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-propan-2-ylamino]propanoic acid
CID 65446593
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-4-methylpentanoic acid
CID 65444506
4-amino-1-(2,3-dihydro-1-benzofuran-5-yl)pentan-3-one
CID 116551761
4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-propan-2-ylamino]butanoic acid
CID 65446594
(2S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-hydroxypropanamide
CID 99829015
2-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl-methylamino]propanoic acid
CID 122036768
(2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-4-methylpentanoic acid
CID 122037135
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methylbutanoic acid
CID 116930721
1-(2,3-dihydro-1-benzofuran-5-yl)-4-methoxypentan-3-one
CID 79617126
4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-2-methylbutanoic acid
CID 115220891

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]butanoic acid?
The IUPAC name of 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]butanoic acid (CID 66114817) is 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]butanoic acid.
What is the SMILES notation for 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]butanoic acid?
The canonical SMILES for 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]butanoic acid is CC(CC(=O)O)S(=O)CCc1ccc2c(c1)CCO2.
What is the InChIKey of 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]butanoic acid?
The InChIKey is XIHKOZAYSRHYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-10(8-14(15)16)19(17)7-5-11-2-3-13-12(9-11)4-6-18-13/h2-3,9-10H,4-8H2,1H3,(H,15,16).
What are the key properties of 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]butanoic acid?
3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]butanoic acid has a molecular weight of 282.36 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]butanoic acid is sourced from PubChem (CID 66114817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).