1,5-diphenyl-3-thiophen-2-yl-pentane-1,5-dione
- Iupac Name：1,5-diphenyl-3-thiophen-2-ylpentane-1,5-dione
- CAS No.: 76115-74-7
- Molecular Weight：334.4
- Modify Date.: 2022-11-06 07:00
1. Names and Identifiers
- 1.1 Name
- 1,5-diphenyl-3-thiophen-2-yl-pentane-1,5-dione
- 1.2 Synonyms
1,5-diphenyl-3-(2-thienyl)-1,5-pentanedione 1,5-diphenyl-3-(2-thienyl)pentane-1,5-dione 1,5-diphenyl-3-(thiophen-2-yl)pentane-1,5-dione 1,5-Diphenyl-3-[2]thienyl-pentan-1,5-dion 1,5-diphenyl-3-[2]thienyl-pentane-1,5-dione 1,5-Diphenyl-3-thiophen-2-yl-pentane-1,5-dione 1,5-diphenyl-3-thiophen-2-ylpentane-1,5-dione 1,5-Pentanedione, 1,5-diphenyl-3-(2-thienyl)- AB01332039-02 AC1LFM52 AKOS000663024 BAS 01044749 MCULE-6807765906 MFCD00569731 Oprea1_342334 Oprea1_368758 ST50006609 STK032550 ZINC273284
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- 1.3 CAS No.
- 76115-74-7
- 1.4 CID
- 780235
- 1.5 Molecular Formula
- C21H18O2S (isomer)
- 1.6 Inchi
- InChI=1S/C21H18O2S/c22-19(16-8-3-1-4-9-16)14-18(21-12-7-13-24-21)15-20(23)17-10-5-2-6-11-17/h1-13,18H,14-15H2
- 1.7 InChIkey
- SUQWIRAGCUTYMZ-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1=CC=C(C=C1)C(=O)CC(CC(=O)C2=CC=CC=C2)C3=CC=CS3
- 1.9 Isomers Smiles
- C1=CC=C(C=C1)C(=O)CC(CC(=O)C2=CC=CC=C2)C3=CC=CS3
2. Properties
- 2.1 Density
- 1.2±0.1 g/cm3 (Predicted)
- 2.1 Melting point
- 89 - 91 °C
- 2.1 Boiling point
- 516.3±50.0 C at 760 mmHg (Predicted)
- 2.1 Refractive index
- 1.615 (Predicted)
- 2.1 Flash Point
- 266.0±30.1 C (Predicted)
- 2.1 logP
- 4.92 (Predicted)
3. Computational chemical data
- Molecular Weight: 334.4g/mol
- Molecular Formula: C21H18O2S
- Compound Is Canonicalized: True
- XLogP3-AA: 4.3
- Exact Mass: 334.10275099
- Monoisotopic Mass: 334.10275099
- Complexity: 390
- Rotatable Bond Count: 7
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 62.4
- Heavy Atom Count: 24
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADceB4MABAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAGgQAAAAADQSE2ACwAYAAAAiMAqBSAAADAIAkCBBIiBkAAMgIIDKgFRCAIQAggAAoiYcIisCuAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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