2H-phenoxathiin-3-one

C12H8O2S — CID 166082899

IUPAC2H-phenoxathiin-3-one
SMILESO=C1C=C2Oc3ccccc3SC2=CC1
InChIInChI=1S/C12H8O2S/c13-8-5-6-12-10(7-8)14-9-3-1-2-4-11(9)15-12/h1-4,6-7H,5H2
InChIKeyHJXDKZOXVKWQIQ-UHFFFAOYSA-N
MW216.26 g/mol
LogP2.91
Rot. Bonds

About 2H-phenoxathiin-3-one

2H-phenoxathiin-3-one (PubChem CID 166082899) has the molecular formula C12H8O2S and a molecular weight of 216.26 g/mol. Its IUPAC name is 2H-phenoxathiin-3-one.

Molecular Properties

Compound Name2H-phenoxathiin-3-one
PubChem CID166082899
Molecular FormulaC12H8O2S
Molecular Weight216.26 g/mol
Exact Mass216.02
IUPAC Name2H-phenoxathiin-3-one
SMILESO=C1C=C2Oc3ccccc3SC2=CC1
InChIInChI=1S/C12H8O2S/c13-8-5-6-12-10(7-8)14-9-3-1-2-4-11(9)15-12/h1-4,6-7H,5H2
InChIKeyHJXDKZOXVKWQIQ-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2H-phenoxathiin-3-one?
The IUPAC name of 2H-phenoxathiin-3-one (CID 166082899) is 2H-phenoxathiin-3-one.
What is the SMILES notation for 2H-phenoxathiin-3-one?
The canonical SMILES for 2H-phenoxathiin-3-one is O=C1C=C2Oc3ccccc3SC2=CC1.
What is the InChIKey of 2H-phenoxathiin-3-one?
The InChIKey is HJXDKZOXVKWQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O2S/c13-8-5-6-12-10(7-8)14-9-3-1-2-4-11(9)15-12/h1-4,6-7H,5H2.
What are the key properties of 2H-phenoxathiin-3-one?
2H-phenoxathiin-3-one has a molecular weight of 216.26 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-phenoxathiin-3-one is sourced from PubChem (CID 166082899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).