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

C11H10O5S — CID 117388673

IUPAC2-(5-methoxy-2-oxo-1,3-benzoxathiol-6-yl)propanoic acid
SMILESCOc1cc2sc(=O)oc2cc1C(C)C(=O)O
InChIInChI=1S/C11H10O5S/c1-5(10(12)13)6-3-8-9(4-7(6)15-2)17-11(14)16-8/h3-5H,1-2H3,(H,12,13)
InChIKeyNDUNOJQKVRVUHD-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.05
Rot. Bonds3

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

2-(5-methoxy-2-oxo-1,3-benzoxathiol-6-yl)propanoic acid (PubChem CID 117388673) has the molecular formula C11H10O5S and a molecular weight of 254.26 g/mol. Its IUPAC name is 2-(5-methoxy-2-oxo-1,3-benzoxathiol-6-yl)propanoic acid.

Molecular Properties

Compound Name2-(5-methoxy-2-oxo-1,3-benzoxathiol-6-yl)propanoic acid
PubChem CID117388673
Molecular FormulaC11H10O5S
Molecular Weight254.26 g/mol
Exact Mass254.02
IUPAC Name2-(5-methoxy-2-oxo-1,3-benzoxathiol-6-yl)propanoic acid
SMILESCOc1cc2sc(=O)oc2cc1C(C)C(=O)O
InChIInChI=1S/C11H10O5S/c1-5(10(12)13)6-3-8-9(4-7(6)15-2)17-11(14)16-8/h3-5H,1-2H3,(H,12,13)
InChIKeyNDUNOJQKVRVUHD-UHFFFAOYSA-N
XLogP2.05
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(2-hydroxypropyl)-5-methoxy-1,3-benzoxathiol-2-one
CID 117353194
3-(5-methoxy-2-oxo-1,3-benzoxathiol-6-yl)-2,2-dimethylpropanoic acid
CID 117453554
2-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid
CID 117394352
[1,3]oxathiolo[4,5-f][1,3]benzoxathiole-2,6-dione
CID 18785234
ethyl 2-hydroxy-2-(5-hydroxy-2-oxo-1,3-benzoxathiol-6-yl)acetate
CID 117428716
2-(5-fluoro-2-methoxyphenyl)propanoic acid
CID 79002336
6-(5-amino-1-methylpyrazol-3-yl)-5-methoxy-1,3-benzoxathiol-2-one
CID 117444116
2-(4,6-dimethoxy-3-pyridinyl)propanoic acid
CID 84781510
2-(4-amino-2-methoxyphenyl)propanoic acid
CID 141079881
2-[5-(fluoromethyl)-2-methoxyphenyl]propanoic acid
CID 84679029
2-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)propanoic acid
CID 117388428
2-(5-fluoro-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 117305116

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-2-oxo-1,3-benzoxathiol-6-yl)propanoic acid?
The IUPAC name of 2-(5-methoxy-2-oxo-1,3-benzoxathiol-6-yl)propanoic acid (CID 117388673) is 2-(5-methoxy-2-oxo-1,3-benzoxathiol-6-yl)propanoic acid.
What is the SMILES notation for 2-(5-methoxy-2-oxo-1,3-benzoxathiol-6-yl)propanoic acid?
The canonical SMILES for 2-(5-methoxy-2-oxo-1,3-benzoxathiol-6-yl)propanoic acid is COc1cc2sc(=O)oc2cc1C(C)C(=O)O.
What is the InChIKey of 2-(5-methoxy-2-oxo-1,3-benzoxathiol-6-yl)propanoic acid?
The InChIKey is NDUNOJQKVRVUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5S/c1-5(10(12)13)6-3-8-9(4-7(6)15-2)17-11(14)16-8/h3-5H,1-2H3,(H,12,13).
What are the key properties of 2-(5-methoxy-2-oxo-1,3-benzoxathiol-6-yl)propanoic acid?
2-(5-methoxy-2-oxo-1,3-benzoxathiol-6-yl)propanoic acid has a molecular weight of 254.26 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-2-oxo-1,3-benzoxathiol-6-yl)propanoic acid is sourced from PubChem (CID 117388673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).