3-(5-methoxy-2-oxo-1,3-benzoxathiol-6-yl)-2,2-dimethylpropanoic acid

C13H14O5S — CID 117453554

IUPAC3-(5-methoxy-2-oxo-1,3-benzoxathiol-6-yl)-2,2-dimethylpropanoic acid
SMILESCOc1cc2sc(=O)oc2cc1CC(C)(C)C(=O)O
InChIInChI=1S/C13H14O5S/c1-13(2,11(14)15)6-7-4-9-10(5-8(7)17-3)19-12(16)18-9/h4-5H,6H2,1-3H3,(H,14,15)
InChIKeyYCWRKZKKIROKBR-UHFFFAOYSA-N
MW282.32 g/mol
LogP2.52
Rot. Bonds4

About 3-(5-methoxy-2-oxo-1,3-benzoxathiol-6-yl)-2,2-dimethylpropanoic acid

3-(5-methoxy-2-oxo-1,3-benzoxathiol-6-yl)-2,2-dimethylpropanoic acid (PubChem CID 117453554) has the molecular formula C13H14O5S and a molecular weight of 282.32 g/mol. Its IUPAC name is 3-(5-methoxy-2-oxo-1,3-benzoxathiol-6-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(5-methoxy-2-oxo-1,3-benzoxathiol-6-yl)-2,2-dimethylpropanoic acid
PubChem CID117453554
Molecular FormulaC13H14O5S
Molecular Weight282.32 g/mol
Exact Mass282.06
IUPAC Name3-(5-methoxy-2-oxo-1,3-benzoxathiol-6-yl)-2,2-dimethylpropanoic acid
SMILESCOc1cc2sc(=O)oc2cc1CC(C)(C)C(=O)O
InChIInChI=1S/C13H14O5S/c1-13(2,11(14)15)6-7-4-9-10(5-8(7)17-3)19-12(16)18-9/h4-5H,6H2,1-3H3,(H,14,15)
InChIKeyYCWRKZKKIROKBR-UHFFFAOYSA-N
XLogP2.52
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}

Analyze 3-(5-methoxy-2-oxo-1,3-benzoxathiol-6-yl)-2,2-dimethylpropanoic 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

6-(2-hydroxypropyl)-5-methoxy-1,3-benzoxathiol-2-one
CID 117353194
2-(5-methoxy-2-oxo-1,3-benzoxathiol-6-yl)propanoic acid
CID 117388673
3-(4-methoxy-2,5-dimethylphenyl)-2,2-dimethylpropanoic acid
CID 82291639
3-(2-methoxy-5-nitrophenyl)-2,2-dimethylpropanoic acid
CID 62740765
3-(2,4-difluoro-3,5-dimethoxyphenyl)-2,2-dimethylpropanoic acid
CID 117438009
[1,3]oxathiolo[4,5-f][1,3]benzoxathiole-2,6-dione
CID 18785234
3-(2,3-difluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117362174
3-(5-chloro-2-fluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117406133
(2-oxo-1,3-benzoxathiol-6-yl) 2,2-dimethylbutanoate
CID 58341730
3-(2-methoxy-5-pyrrolidin-1-ylphenyl)-2,2-dimethylpropanoic acid
CID 117444495
3-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid
CID 117453460
3-(3-chloro-4,5-dimethoxy-2-methylphenyl)-2,2-dimethylpropanoic acid
CID 117462457

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-2-oxo-1,3-benzoxathiol-6-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(5-methoxy-2-oxo-1,3-benzoxathiol-6-yl)-2,2-dimethylpropanoic acid (CID 117453554) is 3-(5-methoxy-2-oxo-1,3-benzoxathiol-6-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(5-methoxy-2-oxo-1,3-benzoxathiol-6-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(5-methoxy-2-oxo-1,3-benzoxathiol-6-yl)-2,2-dimethylpropanoic acid is COc1cc2sc(=O)oc2cc1CC(C)(C)C(=O)O.
What is the InChIKey of 3-(5-methoxy-2-oxo-1,3-benzoxathiol-6-yl)-2,2-dimethylpropanoic acid?
The InChIKey is YCWRKZKKIROKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5S/c1-13(2,11(14)15)6-7-4-9-10(5-8(7)17-3)19-12(16)18-9/h4-5H,6H2,1-3H3,(H,14,15).
What are the key properties of 3-(5-methoxy-2-oxo-1,3-benzoxathiol-6-yl)-2,2-dimethylpropanoic acid?
3-(5-methoxy-2-oxo-1,3-benzoxathiol-6-yl)-2,2-dimethylpropanoic acid has a molecular weight of 282.32 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-2-oxo-1,3-benzoxathiol-6-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117453554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).