6-hydroxy-1,4-benzoxathiin-2-one

C8H6O3S — CID 839261

IUPAC6-hydroxy-1,4-benzoxathiin-2-one
SMILESO=C1CSc2cc(O)ccc2O1
InChIInChI=1S/C8H6O3S/c9-5-1-2-6-7(3-5)12-4-8(10)11-6/h1-3,9H,4H2
InChIKeyAFZCPNHEBLFVQF-UHFFFAOYSA-N
MW182.20 g/mol
LogP1.40
Rot. Bonds

About 6-hydroxy-1,4-benzoxathiin-2-one

6-hydroxy-1,4-benzoxathiin-2-one (PubChem CID 839261) has the molecular formula C8H6O3S and a molecular weight of 182.20 g/mol. Its IUPAC name is 6-hydroxy-1,4-benzoxathiin-2-one.

Molecular Properties

Compound Name6-hydroxy-1,4-benzoxathiin-2-one
PubChem CID839261
Molecular FormulaC8H6O3S
Molecular Weight182.20 g/mol
Exact Mass182.00
IUPAC Name6-hydroxy-1,4-benzoxathiin-2-one
SMILESO=C1CSc2cc(O)ccc2O1
InChIInChI=1S/C8H6O3S/c9-5-1-2-6-7(3-5)12-4-8(10)11-6/h1-3,9H,4H2
InChIKeyAFZCPNHEBLFVQF-UHFFFAOYSA-N
XLogP1.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-hydroxy-1,4-benzoxathiin-2-one?
The IUPAC name of 6-hydroxy-1,4-benzoxathiin-2-one (CID 839261) is 6-hydroxy-1,4-benzoxathiin-2-one.
What is the SMILES notation for 6-hydroxy-1,4-benzoxathiin-2-one?
The canonical SMILES for 6-hydroxy-1,4-benzoxathiin-2-one is O=C1CSc2cc(O)ccc2O1.
What is the InChIKey of 6-hydroxy-1,4-benzoxathiin-2-one?
The InChIKey is AFZCPNHEBLFVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O3S/c9-5-1-2-6-7(3-5)12-4-8(10)11-6/h1-3,9H,4H2.
What are the key properties of 6-hydroxy-1,4-benzoxathiin-2-one?
6-hydroxy-1,4-benzoxathiin-2-one has a molecular weight of 182.20 g/mol, XLogP of 1.40, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1,4-benzoxathiin-2-one is sourced from PubChem (CID 839261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).