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

C12H14O4S — CID 43237423

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propanoic acid
SMILESCC(SCC1COc2ccccc2O1)C(=O)O
InChIInChI=1S/C12H14O4S/c1-8(12(13)14)17-7-9-6-15-10-4-2-3-5-11(10)16-9/h2-5,8-9H,6-7H2,1H3,(H,13,14)
InChIKeyMZSBCKNBOSMVMA-UHFFFAOYSA-N
MW254.31 g/mol
LogP2.03
Rot. Bonds4

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

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propanoic acid (PubChem CID 43237423) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propanoic acid
PubChem CID43237423
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propanoic acid
SMILESCC(SCC1COc2ccccc2O1)C(=O)O
InChIInChI=1S/C12H14O4S/c1-8(12(13)14)17-7-9-6-15-10-4-2-3-5-11(10)16-9/h2-5,8-9H,6-7H2,1H3,(H,13,14)
InChIKeyMZSBCKNBOSMVMA-UHFFFAOYSA-N
XLogP2.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)butanoic acid
CID 66136945
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-2-methylpropan-1-ol
CID 66105777
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]acetic acid
CID 60839498
(2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 51979757
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)sulfamoyl]propanoic acid
CID 61455060
2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2196918
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 35513996
(2R)-2-acetamido-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbutanamide
CID 41012966
3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]propanoic acid
CID 60833770
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propane-1,2-diol
CID 79683293
2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-(2-methylpropyl)acetamide
CID 29140761
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-phenylacetic acid
CID 136550180

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propanoic acid?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propanoic acid (CID 43237423) is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propanoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propanoic acid?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propanoic acid is CC(SCC1COc2ccccc2O1)C(=O)O.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propanoic acid?
The InChIKey is MZSBCKNBOSMVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-8(12(13)14)17-7-9-6-15-10-4-2-3-5-11(10)16-9/h2-5,8-9H,6-7H2,1H3,(H,13,14).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propanoic acid?
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propanoic acid has a molecular weight of 254.31 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propanoic acid is sourced from PubChem (CID 43237423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).