1,4-benzoxathiin-2-one

C8H6O2S — CID 11744995

IUPAC1,4-benzoxathiin-2-one
SMILESO=C1CSc2ccccc2O1
InChIInChI=1S/C8H6O2S/c9-8-5-11-7-4-2-1-3-6(7)10-8/h1-4H,5H2
InChIKeyDEBYVIFQIVMNGL-UHFFFAOYSA-N
MW166.20 g/mol
LogP1.70
Rot. Bonds

About 1,4-benzoxathiin-2-one

1,4-benzoxathiin-2-one (PubChem CID 11744995) has the molecular formula C8H6O2S and a molecular weight of 166.20 g/mol. Its IUPAC name is 1,4-benzoxathiin-2-one.

Molecular Properties

Compound Name1,4-benzoxathiin-2-one
PubChem CID11744995
Molecular FormulaC8H6O2S
Molecular Weight166.20 g/mol
Exact Mass166.01
IUPAC Name1,4-benzoxathiin-2-one
SMILESO=C1CSc2ccccc2O1
InChIInChI=1S/C8H6O2S/c9-8-5-11-7-4-2-1-3-6(7)10-8/h1-4H,5H2
InChIKeyDEBYVIFQIVMNGL-UHFFFAOYSA-N
XLogP1.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1,4-benzoxathiin-2-one?
The IUPAC name of 1,4-benzoxathiin-2-one (CID 11744995) is 1,4-benzoxathiin-2-one.
What is the SMILES notation for 1,4-benzoxathiin-2-one?
The canonical SMILES for 1,4-benzoxathiin-2-one is O=C1CSc2ccccc2O1.
What is the InChIKey of 1,4-benzoxathiin-2-one?
The InChIKey is DEBYVIFQIVMNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O2S/c9-8-5-11-7-4-2-1-3-6(7)10-8/h1-4H,5H2.
What are the key properties of 1,4-benzoxathiin-2-one?
1,4-benzoxathiin-2-one has a molecular weight of 166.20 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-benzoxathiin-2-one is sourced from PubChem (CID 11744995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).