2-(7-oxaldehydoylphenoxathiin-3-yl)-2-oxoacetaldehyde

C16H8O5S — CID 5272185

IUPAC2-(7-oxaldehydoylphenoxathiin-3-yl)-2-oxoacetaldehyde
SMILESO=CC(=O)c1ccc2c(c1)Oc1cc(C(=O)C=O)ccc1S2
InChIInChI=1S/C16H8O5S/c17-7-11(19)9-1-3-15-13(5-9)21-14-6-10(12(20)8-18)2-4-16(14)22-15/h1-8H
InChIKeyKSQACBVWDZMONN-UHFFFAOYSA-N
MW312.30 g/mol
LogP2.71
Rot. Bonds4

About 2-(7-oxaldehydoylphenoxathiin-3-yl)-2-oxoacetaldehyde

2-(7-oxaldehydoylphenoxathiin-3-yl)-2-oxoacetaldehyde (PubChem CID 5272185) has the molecular formula C16H8O5S and a molecular weight of 312.30 g/mol. Its IUPAC name is 2-(7-oxaldehydoylphenoxathiin-3-yl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(7-oxaldehydoylphenoxathiin-3-yl)-2-oxoacetaldehyde
PubChem CID5272185
Molecular FormulaC16H8O5S
Molecular Weight312.30 g/mol
Exact Mass312.01
IUPAC Name2-(7-oxaldehydoylphenoxathiin-3-yl)-2-oxoacetaldehyde
SMILESO=CC(=O)c1ccc2c(c1)Oc1cc(C(=O)C=O)ccc1S2
InChIInChI=1S/C16H8O5S/c17-7-11(19)9-1-3-15-13(5-9)21-14-6-10(12(20)8-18)2-4-16(14)22-15/h1-8H
InChIKeyKSQACBVWDZMONN-UHFFFAOYSA-N
XLogP2.71
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(7-oxaldehydoylphenoxathiin-3-yl)-2-oxoacetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-Ethoxyphenyl)-3-[4-(methylthio)phenyl]-2-propen-1-one
CID 5378514
2-Methoxythioxanthone
CID 617984
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(phenylsulfonyl)ethanone
CID 975410
1-(3-Methoxyphenyl)-3-[4-(methylthio)phenyl]-2-propen-1-one
CID 5346051
4H-1-Benzothiopyran-4-one, 6-methoxy-2-phenyl-
CID 100772
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

Frequently Asked Questions

What is the IUPAC name of 2-(7-oxaldehydoylphenoxathiin-3-yl)-2-oxoacetaldehyde?
The IUPAC name of 2-(7-oxaldehydoylphenoxathiin-3-yl)-2-oxoacetaldehyde (CID 5272185) is 2-(7-oxaldehydoylphenoxathiin-3-yl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(7-oxaldehydoylphenoxathiin-3-yl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(7-oxaldehydoylphenoxathiin-3-yl)-2-oxoacetaldehyde is O=CC(=O)c1ccc2c(c1)Oc1cc(C(=O)C=O)ccc1S2.
What is the InChIKey of 2-(7-oxaldehydoylphenoxathiin-3-yl)-2-oxoacetaldehyde?
The InChIKey is KSQACBVWDZMONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8O5S/c17-7-11(19)9-1-3-15-13(5-9)21-14-6-10(12(20)8-18)2-4-16(14)22-15/h1-8H.
What are the key properties of 2-(7-oxaldehydoylphenoxathiin-3-yl)-2-oxoacetaldehyde?
2-(7-oxaldehydoylphenoxathiin-3-yl)-2-oxoacetaldehyde has a molecular weight of 312.30 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-oxaldehydoylphenoxathiin-3-yl)-2-oxoacetaldehyde is sourced from PubChem (CID 5272185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).