3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)butanoic acid

C13H16O4S — CID 66136945

IUPAC3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)butanoic acid
SMILESCC(CC(=O)O)SCC1COc2ccccc2O1
InChIInChI=1S/C13H16O4S/c1-9(6-13(14)15)18-8-10-7-16-11-4-2-3-5-12(11)17-10/h2-5,9-10H,6-8H2,1H3,(H,14,15)
InChIKeyJCTARWQZEKGNQD-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.42
Rot. Bonds5

About 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)butanoic acid

3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)butanoic acid (PubChem CID 66136945) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)butanoic acid
PubChem CID66136945
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)butanoic acid
SMILESCC(CC(=O)O)SCC1COc2ccccc2O1
InChIInChI=1S/C13H16O4S/c1-9(6-13(14)15)18-8-10-7-16-11-4-2-3-5-12(11)17-10/h2-5,9-10H,6-8H2,1H3,(H,14,15)
InChIKeyJCTARWQZEKGNQD-UHFFFAOYSA-N
XLogP2.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propanoic acid
CID 43237423
3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)butanoic acid
CID 66348378
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]acetic acid
CID 60839498
2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2196918
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-2-methylpropan-1-ol
CID 66105777
3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]propanoic acid
CID 60833770
(2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 51979757
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-propan-2-yloxamide
CID 34566020
4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]butanoic acid
CID 60834755
(2R)-2-acetamido-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbutanamide
CID 41012966
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)pyridine-3-carboxylic acid
CID 43241355
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)butanoic acid?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)butanoic acid (CID 66136945) is 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)butanoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)butanoic acid?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)butanoic acid is CC(CC(=O)O)SCC1COc2ccccc2O1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)butanoic acid?
The InChIKey is JCTARWQZEKGNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-9(6-13(14)15)18-8-10-7-16-11-4-2-3-5-12(11)17-10/h2-5,9-10H,6-8H2,1H3,(H,14,15).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)butanoic acid?
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)butanoic acid has a molecular weight of 268.33 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)butanoic acid is sourced from PubChem (CID 66136945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).