4-acetylsulfanyl-2-(1,3-benzodioxol-4-yl)butanoic acid

C13H14O5S — CID 158168482

IUPAC4-acetylsulfanyl-2-(1,3-benzodioxol-4-yl)butanoic acid
SMILESCC(=O)SCCC(C(=O)O)c1cccc2c1OCO2
InChIInChI=1S/C13H14O5S/c1-8(14)19-6-5-10(13(15)16)9-3-2-4-11-12(9)18-7-17-11/h2-4,10H,5-7H2,1H3,(H,15,16)
InChIKeyFXDKGHLKFALNKN-UHFFFAOYSA-N
MW282.32 g/mol
LogP2.25
Rot. Bonds5

About 4-acetylsulfanyl-2-(1,3-benzodioxol-4-yl)butanoic acid

4-acetylsulfanyl-2-(1,3-benzodioxol-4-yl)butanoic acid (PubChem CID 158168482) has the molecular formula C13H14O5S and a molecular weight of 282.32 g/mol. Its IUPAC name is 4-acetylsulfanyl-2-(1,3-benzodioxol-4-yl)butanoic acid.

Molecular Properties

Compound Name4-acetylsulfanyl-2-(1,3-benzodioxol-4-yl)butanoic acid
PubChem CID158168482
Molecular FormulaC13H14O5S
Molecular Weight282.32 g/mol
Exact Mass282.06
IUPAC Name4-acetylsulfanyl-2-(1,3-benzodioxol-4-yl)butanoic acid
SMILESCC(=O)SCCC(C(=O)O)c1cccc2c1OCO2
InChIInChI=1S/C13H14O5S/c1-8(14)19-6-5-10(13(15)16)9-3-2-4-11-12(9)18-7-17-11/h2-4,10H,5-7H2,1H3,(H,15,16)
InChIKeyFXDKGHLKFALNKN-UHFFFAOYSA-N
XLogP2.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 4-acetylsulfanyl-2-(1,3-benzodioxol-4-yl)butanoic 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

(2R)-2-(1,3-benzodioxol-4-yl)-3-hydroxypropanoic acid
CID 57281930
4-(1,3-benzodioxol-4-yl)-5-methylhexan-2-one
CID 83911896
3-(1,3-benzodioxol-4-yl)octanoic acid
CID 54473866
2-(1,3-benzodioxol-4-yl)octanamide;hydrochloride
CID 139684216
3-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 82392056
N-[3-(1,3-benzodioxol-4-yl)-2,3-dihydroxypropyl]acetamide
CID 170831298
3-(1,3-benzodioxol-4-yl)-2-methylidenepentan-1-amine
CID 67852886
1-(1,3-benzodioxol-4-yl)propan-1-amine
CID 55283444
(2R)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol
CID 66513528
(2S)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol
CID 55277961
2-[1,3-benzodioxol-4-ylsulfonyl(methyl)amino]-3-methylpentanoic acid
CID 154745228
2-(1,3-benzodioxol-4-yloxy)butanoic acid
CID 151190632

Frequently Asked Questions

What is the IUPAC name of 4-acetylsulfanyl-2-(1,3-benzodioxol-4-yl)butanoic acid?
The IUPAC name of 4-acetylsulfanyl-2-(1,3-benzodioxol-4-yl)butanoic acid (CID 158168482) is 4-acetylsulfanyl-2-(1,3-benzodioxol-4-yl)butanoic acid.
What is the SMILES notation for 4-acetylsulfanyl-2-(1,3-benzodioxol-4-yl)butanoic acid?
The canonical SMILES for 4-acetylsulfanyl-2-(1,3-benzodioxol-4-yl)butanoic acid is CC(=O)SCCC(C(=O)O)c1cccc2c1OCO2.
What is the InChIKey of 4-acetylsulfanyl-2-(1,3-benzodioxol-4-yl)butanoic acid?
The InChIKey is FXDKGHLKFALNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5S/c1-8(14)19-6-5-10(13(15)16)9-3-2-4-11-12(9)18-7-17-11/h2-4,10H,5-7H2,1H3,(H,15,16).
What are the key properties of 4-acetylsulfanyl-2-(1,3-benzodioxol-4-yl)butanoic acid?
4-acetylsulfanyl-2-(1,3-benzodioxol-4-yl)butanoic acid has a molecular weight of 282.32 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetylsulfanyl-2-(1,3-benzodioxol-4-yl)butanoic acid is sourced from PubChem (CID 158168482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).