4-oxo-2,6-diphenylthiopyran-3-carbaldehyde

C18H12O2S — CID 12530022

IUPAC4-oxo-2,6-diphenylthiopyran-3-carbaldehyde
SMILESO=Cc1c(-c2ccccc2)sc(-c2ccccc2)cc1=O
InChIInChI=1S/C18H12O2S/c19-12-15-16(20)11-17(13-7-3-1-4-8-13)21-18(15)14-9-5-2-6-10-14/h1-12H
InChIKeyFITTYXGFOQPBEU-UHFFFAOYSA-N
MW292.36 g/mol
LogP4.25
Rot. Bonds3

About 4-oxo-2,6-diphenylthiopyran-3-carbaldehyde

4-oxo-2,6-diphenylthiopyran-3-carbaldehyde (PubChem CID 12530022) has the molecular formula C18H12O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-oxo-2,6-diphenylthiopyran-3-carbaldehyde.

Molecular Properties

Compound Name4-oxo-2,6-diphenylthiopyran-3-carbaldehyde
PubChem CID12530022
Molecular FormulaC18H12O2S
Molecular Weight292.36 g/mol
Exact Mass292.06
IUPAC Name4-oxo-2,6-diphenylthiopyran-3-carbaldehyde
SMILESO=Cc1c(-c2ccccc2)sc(-c2ccccc2)cc1=O
InChIInChI=1S/C18H12O2S/c19-12-15-16(20)11-17(13-7-3-1-4-8-13)21-18(15)14-9-5-2-6-10-14/h1-12H
InChIKeyFITTYXGFOQPBEU-UHFFFAOYSA-N
XLogP4.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-phenylthiophene-3-carbaldehyde
CID 14113891
3-formyl-5-phenylthiophene-2-carboxylic acid
CID 22496239
4-[9-(4-aminophenyl)-14,19-diphenyl-3,10,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),8,12(16),14,18-octaen-4-yl]aniline
CID 140932080
2-oxo-5-phenyl-3H-1,3-thiazole-4-carbaldehyde
CID 133058764
5,8-dichloro-2-phenylthiochromen-4-one
CID 13211856
(2,5-diphenylthiophen-3-yl)oxy-trimethylsilane
CID 11045581
2-phenylcyclopenta[b]thiophen-4-one
CID 175578441
2-phenylazulene-1-carbaldehyde
CID 102378835
3-[2-(4-oxo-6-phenyl-2-sulfanylidene-1,3-thiazin-3-yl)ethyl]-6-phenyl-2-sulfanylidene-1,3-thiazin-4-one
CID 132506893
3-(3-methoxyphenyl)-2,5-diphenylthiophene
CID 86108193
2-phenyl-7-(trifluoromethyl)thiochromen-4-one
CID 154712014
4-oxo-6-phenylthiopyran-2-carboxylic acid
CID 171384709

Frequently Asked Questions

What is the IUPAC name of 4-oxo-2,6-diphenylthiopyran-3-carbaldehyde?
The IUPAC name of 4-oxo-2,6-diphenylthiopyran-3-carbaldehyde (CID 12530022) is 4-oxo-2,6-diphenylthiopyran-3-carbaldehyde.
What is the SMILES notation for 4-oxo-2,6-diphenylthiopyran-3-carbaldehyde?
The canonical SMILES for 4-oxo-2,6-diphenylthiopyran-3-carbaldehyde is O=Cc1c(-c2ccccc2)sc(-c2ccccc2)cc1=O.
What is the InChIKey of 4-oxo-2,6-diphenylthiopyran-3-carbaldehyde?
The InChIKey is FITTYXGFOQPBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O2S/c19-12-15-16(20)11-17(13-7-3-1-4-8-13)21-18(15)14-9-5-2-6-10-14/h1-12H.
What are the key properties of 4-oxo-2,6-diphenylthiopyran-3-carbaldehyde?
4-oxo-2,6-diphenylthiopyran-3-carbaldehyde has a molecular weight of 292.36 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2,6-diphenylthiopyran-3-carbaldehyde is sourced from PubChem (CID 12530022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).