3H-thieno[3,4-c][1]benzoxepin-1-one

C12H8O2S — CID 70499394

IUPAC3H-thieno[3,4-c][1]benzoxepin-1-one
SMILESO=C1SCC2=COc3ccccc3C=C12
InChIInChI=1S/C12H8O2S/c13-12-10-5-8-3-1-2-4-11(8)14-6-9(10)7-15-12/h1-6H,7H2
InChIKeyKKTOCYWSEQLYSJ-UHFFFAOYSA-N
MW216.26 g/mol
LogP2.62
Rot. Bonds

About 3H-thieno[3,4-c][1]benzoxepin-1-one

3H-thieno[3,4-c][1]benzoxepin-1-one (PubChem CID 70499394) has the molecular formula C12H8O2S and a molecular weight of 216.26 g/mol. Its IUPAC name is 3H-thieno[3,4-c][1]benzoxepin-1-one.

Molecular Properties

Compound Name3H-thieno[3,4-c][1]benzoxepin-1-one
PubChem CID70499394
Molecular FormulaC12H8O2S
Molecular Weight216.26 g/mol
Exact Mass216.02
IUPAC Name3H-thieno[3,4-c][1]benzoxepin-1-one
SMILESO=C1SCC2=COc3ccccc3C=C12
InChIInChI=1S/C12H8O2S/c13-12-10-5-8-3-1-2-4-11(8)14-6-9(10)7-15-12/h1-6H,7H2
InChIKeyKKTOCYWSEQLYSJ-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2H-chromen-3-yl)phenyl]-2H-chromene
CID 101244851
3-nitro-1,2-benzoxathiine
CID 70395522
(1Z,25Z)-9,18-dioxatetracyclo[24.3.1.03,8.019,24]triaconta-1,3,5,7,19,21,23,25-octaen-30-one
CID 177476472
1,4-benzoxathiin-2-one
CID 11744995
4H-1,3-benzoxathiin-2-one
CID 21485852
1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 90219930
ethane;3-nitro-2H-chromene
CID 91346584
isochromeno[4,3-b]chromene
CID 91373309
4H-benzo[f][1]benzofuran-2-one
CID 140992755
1,2-dihydrocyclopenta[b]chromene
CID 86188664
2,3-dihydro-1-benzoxepine-4-carbaldehyde
CID 18185267
1-(2H-chromen-3-yl)ethanol
CID 11389708

Frequently Asked Questions

What is the IUPAC name of 3H-thieno[3,4-c][1]benzoxepin-1-one?
The IUPAC name of 3H-thieno[3,4-c][1]benzoxepin-1-one (CID 70499394) is 3H-thieno[3,4-c][1]benzoxepin-1-one.
What is the SMILES notation for 3H-thieno[3,4-c][1]benzoxepin-1-one?
The canonical SMILES for 3H-thieno[3,4-c][1]benzoxepin-1-one is O=C1SCC2=COc3ccccc3C=C12.
What is the InChIKey of 3H-thieno[3,4-c][1]benzoxepin-1-one?
The InChIKey is KKTOCYWSEQLYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O2S/c13-12-10-5-8-3-1-2-4-11(8)14-6-9(10)7-15-12/h1-6H,7H2.
What are the key properties of 3H-thieno[3,4-c][1]benzoxepin-1-one?
3H-thieno[3,4-c][1]benzoxepin-1-one has a molecular weight of 216.26 g/mol, XLogP of 2.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-thieno[3,4-c][1]benzoxepin-1-one is sourced from PubChem (CID 70499394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).