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6-METHYLBENZOTHIOPHENE
- Iupac Name：6-methyl-1-benzothiophene
- CAS No.: 16587-47-6
- Molecular Weight：148.22482
- Modify Date.: 2022-11-22 16:21
- Introduction:
Preparation of (2S)-(-)-1-(1H-2-Methylindol-4-yl)oxy-3-[(2R, 4R)-2-methyl-4-(6-methylbenzo[b]thiophen-2'-yl)piperidinyl]-2-propanol oxalate. [CHEMMOL-00060] [0197] Preparation of N-t-Butoxycarbonyl-4-hydroxy-2-methyl-4-(6-methylbenzo[b]thiophen-2-yl)piperidine. [CHEMMOL-00061] [0198] Scheme IA, Step A: To a solution of EXAMPLE 23 [0189] Preparation of (2S)-3-[4-(6-Methylbenzo[b]thiophen-2-yl)piperidinyl]-1-(1H-2-methylindol-4-yl)oxy-2-propanol oxalate. [CHEMMOL-00057] [0190] Preparation of N-t-Butoxycarbonyl-4-hydroxy-4-(6-methylbenzo[b]thiophen-2-yl)piperidine. [CHEMMOL-00058] [0191] Scheme IA, Step A: To a solution of B. 4-Methylbenzo[b]thiophene and 6-Methylbenzo[b]thiophene The title compound is prepared as described in EXAMPLE 5, Part B substituting 3-methyl-1-(2, 2-dimethoxy-ethyl-sulfanyl)-benzene for 1-chloro-3-(2, 2-dimethoxy-ethyl-sulfanyl)-benzene. The crude products are purified by column chromatography eluding with hexanes to afford the title compounds as an inseparable (2:1) mixture as an oil. EI MS, [M]+ =148.
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1. Names and Identifiers
- 1.1 Name
- 6-METHYLBENZOTHIOPHENE
- 1.2 Synonyms
6-Methyl-1-benzothiophene 6-Methylbenzo[b]thiophene 6-METHYLBENZOTHIOPHENE 6-Methylthianaphthene Benzo[b]thiophene, 6-methyl- Benzothiophene, 6-methyl
- 1.3 CAS No.
- 16587-47-6
- 1.4 CID
- 35790
- 1.5 EINECS(EC#)
- 250-609-2
- 1.6 Molecular Formula
- C9H8S (isomer)
- 1.7 Inchi
- InChI=1S/C9H8S/c1-7-2-3-8-4-5-10-9(8)6-7/h2-6H,1H3
- 1.8 InChIkey
- WOGMIMNVXACKEB-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CC1=CC2=C(C=C1)C=CS2
- 1.10 Isomers Smiles
- CC1=CC2=C(C=C1)C=CS2
2. Properties
- 2.1 Density
- 1.146
- 2.1 Melting point
- 42.0-42.5 oC
- 2.1 Boiling point
- 243°Cat760mmHg
- 2.1 Refractive index
- 1.652
- 2.1 Flash Point
- 72.4°C
- 2.1 Precise Quality
- 148.03500
- 2.1 PSA
- 28.24000
- 2.1 logP
- 3.20970
- 2.1 Solubility
- Very 微溶 (0.24 g/L) (25 oC),
- 2.2 StorageTemp
- Keep in dark place,Sealed in dry,Room Temperature
4. Synthesis Route
16587-47-6Total: 10 Synthesis Route
6. Computational chemical data
- Molecular Weight: 148.22482g/mol
- Molecular Formula: C9H8S
- Compound Is Canonicalized: True
- XLogP3-AA: 3.3
- Exact Mass: 148.03467143
- Monoisotopic Mass: 148.03467143
- Complexity: 122
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Topological Polar Surface Area: 28.2
- Heavy Atom Count: 10
- 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: AAADccBwAABAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgB8AAAGAQAAAAADACEWACyAcAAAAiEAiBCAAADAIAgCBBIiBgAAIgIICKgERCAIAAggAAoiAcAgMAOQAAAgAAEAACAAAEAAAgAAAAAAAAAAA==
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