(2-oxo-1,3-benzoxathiol-6-yl) 2,2-dimethylbutanoate

C13H14O4S — CID 58341730

IUPAC(2-oxo-1,3-benzoxathiol-6-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc2sc(=O)oc2c1
InChIInChI=1S/C13H14O4S/c1-4-13(2,3)11(14)16-8-5-6-10-9(7-8)17-12(15)18-10/h5-7H,4H2,1-3H3
InChIKeyYLFJFGSBFMMBNX-UHFFFAOYSA-N
MW266.32 g/mol
LogP3.20
Rot. Bonds3

About (2-oxo-1,3-benzoxathiol-6-yl) 2,2-dimethylbutanoate

(2-oxo-1,3-benzoxathiol-6-yl) 2,2-dimethylbutanoate (PubChem CID 58341730) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is (2-oxo-1,3-benzoxathiol-6-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2-oxo-1,3-benzoxathiol-6-yl) 2,2-dimethylbutanoate
PubChem CID58341730
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Name(2-oxo-1,3-benzoxathiol-6-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc2sc(=O)oc2c1
InChIInChI=1S/C13H14O4S/c1-4-13(2,3)11(14)16-8-5-6-10-9(7-8)17-12(15)18-10/h5-7H,4H2,1-3H3
InChIKeyYLFJFGSBFMMBNX-UHFFFAOYSA-N
XLogP3.20
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,3-benzoxathiol-6-yl) 2,2-dimethylbutanoate?
The IUPAC name of (2-oxo-1,3-benzoxathiol-6-yl) 2,2-dimethylbutanoate (CID 58341730) is (2-oxo-1,3-benzoxathiol-6-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (2-oxo-1,3-benzoxathiol-6-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (2-oxo-1,3-benzoxathiol-6-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)Oc1ccc2sc(=O)oc2c1.
What is the InChIKey of (2-oxo-1,3-benzoxathiol-6-yl) 2,2-dimethylbutanoate?
The InChIKey is YLFJFGSBFMMBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c1-4-13(2,3)11(14)16-8-5-6-10-9(7-8)17-12(15)18-10/h5-7H,4H2,1-3H3.
What are the key properties of (2-oxo-1,3-benzoxathiol-6-yl) 2,2-dimethylbutanoate?
(2-oxo-1,3-benzoxathiol-6-yl) 2,2-dimethylbutanoate has a molecular weight of 266.32 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,3-benzoxathiol-6-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 58341730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).