2-oxo-2-phenoxathiin-3-ylacetaldehyde

C14H8O3S — CID 5272184

IUPAC2-oxo-2-phenoxathiin-3-ylacetaldehyde
SMILESO=CC(=O)c1ccc2c(c1)Oc1ccccc1S2
InChIInChI=1S/C14H8O3S/c15-8-10(16)9-5-6-14-12(7-9)17-11-3-1-2-4-13(11)18-14/h1-8H
InChIKeyQJLRMVDPMPDOOP-UHFFFAOYSA-N
MW256.28 g/mol
LogP3.33
Rot. Bonds2

About 2-oxo-2-phenoxathiin-3-ylacetaldehyde

2-oxo-2-phenoxathiin-3-ylacetaldehyde (PubChem CID 5272184) has the molecular formula C14H8O3S and a molecular weight of 256.28 g/mol. Its IUPAC name is 2-oxo-2-phenoxathiin-3-ylacetaldehyde.

Molecular Properties

Compound Name2-oxo-2-phenoxathiin-3-ylacetaldehyde
PubChem CID5272184
Molecular FormulaC14H8O3S
Molecular Weight256.28 g/mol
Exact Mass256.02
IUPAC Name2-oxo-2-phenoxathiin-3-ylacetaldehyde
SMILESO=CC(=O)c1ccc2c(c1)Oc1ccccc1S2
InChIInChI=1S/C14H8O3S/c15-8-10(16)9-5-6-14-12(7-9)17-11-3-1-2-4-13(11)18-14/h1-8H
InChIKeyQJLRMVDPMPDOOP-UHFFFAOYSA-N
XLogP3.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Methoxythioxanthone
CID 617984
1-(3-Methoxyphenyl)-3-[4-(methylthio)phenyl]-2-propen-1-one
CID 5346051
3-Ethyl-phenoxathiine 10-oxide
CID 10752822
1-(8-Acetyl-10,10-dioxophenoxathiin-3-yl)ethanone
CID 10757764
1-(10,10-Dioxo-10H-10lambda*6*-phenoxathiin-1-yl)-ethanone
CID 10333539
1-(8-Acetylphenoxathiin-2-yl)ethanone
CID 467587
2-Acetylphenoxathiin
CID 515174
1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione
CID 78323856
1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione
CID 78323858
1-Methoxy-4-propoxythioxanthen-9-one
CID 145954589
10,10-Dioxophenoxathiine-3-carboxylic acid
CID 10564378
3-Methylphenoxathiine 10-oxide
CID 10775816

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-phenoxathiin-3-ylacetaldehyde?
The IUPAC name of 2-oxo-2-phenoxathiin-3-ylacetaldehyde (CID 5272184) is 2-oxo-2-phenoxathiin-3-ylacetaldehyde.
What is the SMILES notation for 2-oxo-2-phenoxathiin-3-ylacetaldehyde?
The canonical SMILES for 2-oxo-2-phenoxathiin-3-ylacetaldehyde is O=CC(=O)c1ccc2c(c1)Oc1ccccc1S2.
What is the InChIKey of 2-oxo-2-phenoxathiin-3-ylacetaldehyde?
The InChIKey is QJLRMVDPMPDOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O3S/c15-8-10(16)9-5-6-14-12(7-9)17-11-3-1-2-4-13(11)18-14/h1-8H.
What are the key properties of 2-oxo-2-phenoxathiin-3-ylacetaldehyde?
2-oxo-2-phenoxathiin-3-ylacetaldehyde has a molecular weight of 256.28 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-phenoxathiin-3-ylacetaldehyde is sourced from PubChem (CID 5272184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).