4,5-dihydro-2,1-benzoxathiepin-3-one

C9H8O2S — CID 18970500

IUPAC4,5-dihydro-2,1-benzoxathiepin-3-one
SMILESO=C1CCc2ccccc2SO1
InChIInChI=1S/C9H8O2S/c10-9-6-5-7-3-1-2-4-8(7)12-11-9/h1-4H,5-6H2
InChIKeyKAGVPKXIFXNWDB-UHFFFAOYSA-N
MW180.23 g/mol
LogP2.18
Rot. Bonds

About 4,5-dihydro-2,1-benzoxathiepin-3-one

4,5-dihydro-2,1-benzoxathiepin-3-one (PubChem CID 18970500) has the molecular formula C9H8O2S and a molecular weight of 180.23 g/mol. Its IUPAC name is 4,5-dihydro-2,1-benzoxathiepin-3-one.

Molecular Properties

Compound Name4,5-dihydro-2,1-benzoxathiepin-3-one
PubChem CID18970500
Molecular FormulaC9H8O2S
Molecular Weight180.23 g/mol
Exact Mass180.02
IUPAC Name4,5-dihydro-2,1-benzoxathiepin-3-one
SMILESO=C1CCc2ccccc2SO1
InChIInChI=1S/C9H8O2S/c10-9-6-5-7-3-1-2-4-8(7)12-11-9/h1-4H,5-6H2
InChIKeyKAGVPKXIFXNWDB-UHFFFAOYSA-N
XLogP2.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-2,1-benzoxathiepin-3-one?
The IUPAC name of 4,5-dihydro-2,1-benzoxathiepin-3-one (CID 18970500) is 4,5-dihydro-2,1-benzoxathiepin-3-one.
What is the SMILES notation for 4,5-dihydro-2,1-benzoxathiepin-3-one?
The canonical SMILES for 4,5-dihydro-2,1-benzoxathiepin-3-one is O=C1CCc2ccccc2SO1.
What is the InChIKey of 4,5-dihydro-2,1-benzoxathiepin-3-one?
The InChIKey is KAGVPKXIFXNWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2S/c10-9-6-5-7-3-1-2-4-8(7)12-11-9/h1-4H,5-6H2.
What are the key properties of 4,5-dihydro-2,1-benzoxathiepin-3-one?
4,5-dihydro-2,1-benzoxathiepin-3-one has a molecular weight of 180.23 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-2,1-benzoxathiepin-3-one is sourced from PubChem (CID 18970500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).