2-[1-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)cyclopropyl]acetic acid

C13H12O5S — CID 117449771

IUPAC2-[1-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)cyclopropyl]acetic acid
SMILESCOc1cc(C2(CC(=O)O)CC2)cc2sc(=O)oc12
InChIInChI=1S/C13H12O5S/c1-17-8-4-7(13(2-3-13)6-10(14)15)5-9-11(8)18-12(16)19-9/h4-5H,2-3,6H2,1H3,(H,14,15)
InChIKeyXGODOMDMZDMXHJ-UHFFFAOYSA-N
MW280.30 g/mol
LogP2.37
Rot. Bonds4

About 2-[1-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)cyclopropyl]acetic acid

2-[1-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)cyclopropyl]acetic acid (PubChem CID 117449771) has the molecular formula C13H12O5S and a molecular weight of 280.30 g/mol. Its IUPAC name is 2-[1-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)cyclopropyl]acetic acid
PubChem CID117449771
Molecular FormulaC13H12O5S
Molecular Weight280.30 g/mol
Exact Mass280.04
IUPAC Name2-[1-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)cyclopropyl]acetic acid
SMILESCOc1cc(C2(CC(=O)O)CC2)cc2sc(=O)oc12
InChIInChI=1S/C13H12O5S/c1-17-8-4-7(13(2-3-13)6-10(14)15)5-9-11(8)18-12(16)19-9/h4-5H,2-3,6H2,1H3,(H,14,15)
InChIKeyXGODOMDMZDMXHJ-UHFFFAOYSA-N
XLogP2.37
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_B(3)', 'substructure': 'N/A'}

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Related Compounds

5-[1-(aminomethyl)cyclopropyl]-7-methoxy-1,3-benzoxathiol-2-one
CID 117381133
2-[1-(3-bromo-5-methoxy-4-methylphenyl)cyclopropyl]acetic acid
CID 84816122
2-[1-(2-oxo-1,3-benzoxathiol-7-yl)cyclopropyl]acetic acid
CID 117378690
2-[1-(4-methoxy-3-methylsulfanylphenyl)cyclopropyl]acetic acid
CID 117384277
(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl) N,N-dimethylcarbamate
CID 71331178
2-[1-(4-methoxy-3-phenylphenyl)cyclopropyl]acetic acid
CID 117453777
2-[1-(4-cyclopentyloxy-3-methoxyphenyl)cyclopropyl]acetic acid
CID 117469213
2-[1-(3-methoxyphenyl)cyclopropyl]acetic acid
CID 82077265
2-[1-[4-methoxy-3,5-di(propan-2-yl)phenyl]cyclopropyl]acetic acid
CID 117469305
2-[1-(3-fluoro-4-methoxyphenyl)cyclopentyl]acetic acid
CID 82087894
2-[1-(2,3,4-trimethoxyphenyl)cyclopropyl]acetic acid
CID 115003452
5-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)pyrrolidine-3-carboxylic acid
CID 117475906

Frequently Asked Questions

What is the IUPAC name of 2-[1-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)cyclopropyl]acetic acid (CID 117449771) is 2-[1-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)cyclopropyl]acetic acid is COc1cc(C2(CC(=O)O)CC2)cc2sc(=O)oc12.
What is the InChIKey of 2-[1-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)cyclopropyl]acetic acid?
The InChIKey is XGODOMDMZDMXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5S/c1-17-8-4-7(13(2-3-13)6-10(14)15)5-9-11(8)18-12(16)19-9/h4-5H,2-3,6H2,1H3,(H,14,15).
What are the key properties of 2-[1-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)cyclopropyl]acetic acid?
2-[1-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)cyclopropyl]acetic acid has a molecular weight of 280.30 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)cyclopropyl]acetic acid is sourced from PubChem (CID 117449771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).