3-Cyanothiophene

• CAS: 1641-09-4
• Catalog Number: ACM1641094
• Category: Other Products
• Molecular Weight: 109.15g/mol
• Molecular Formula: C5H3NS
• IUPAC Name: thiophene-3-carbonitrile
• Canonical SMILES: C1=CSC=C1C#N
• InChI: InChI=1S/C5H3NS/c6-3-5-1-2-7-4-5/h1-2,4H
• InChI Key: GSXCEVHRIVLFJV-UHFFFAOYSA-N
• Complexity: 102
• Covalently-Bonded Unit Count: 1
• EC Number: 216-687-7
• Exact Mass: 108.99862g/mol
• Formal Charge: 0
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Heavy Atom Count: 7
• Monoisotopic Mass: 108.99862g/mol
• Rotatable Bond Count: 0
• XLogP3: 1.3

Synthetic Use

Upstream Synthesis Route 1

• 498-62-4

• 1641-09-4

Reference: [1] Organic Letters, 2017, vol. 19, # 11, p. 3005 - 3008

Upstream Synthesis Route 2

• 71637-34-8

• 1641-09-4

Reference: [1] Applied Organometallic Chemistry, 2018, vol. 32, # 4,
[2] Patent: CN105294646, 2016, A, . Location in patent: Paragraph 0041; 0064; 0065
[3] Organic and Biomolecular Chemistry, 2013, vol. 11, # 20, p. 3349 - 3354

Upstream Synthesis Route 3

• 18895-10-8

• 1641-09-4

Reference: [1] Journal of Molecular Catalysis A: Chemical, 2014, vol. 393, p. 191 - 209

Downstream Synthesis Route 1

• 1641-09-4

• 24044-76-6

Reference: [1]Location in patent: experimental part
Mahammed; Jayashankara; Premsai Rai; Mohana Raju; Arunachalam
[Synlett, 2009, # 14, p. 2338 - 2340]
[2]Matsuda, Koyo; Yanagisawa, Isao; Isomura, Yasuo; Mase, Toshiyasu; Shibanuma, Tadao
[Synthetic Communications, 1997, vol. 27, # 14, p. 2393 - 2402]
[3]Cao, Xian Ting; Yang, Huiyong; Zheng, Hui; Zhang, Pengfei
[Heterocycles, 2018, vol. 96, # 3, p. 509 - 517]
[4]Wang, Hui; Xie, Shihua; Zhu, Hongjun; Zhuo, Liang
[European Journal of Organic Chemistry, 2021, vol. 2021, # 23, p. 3398 - 3402]

Downstream Synthesis Route 2

• 1641-09-4

• 51528-02-0

Reference: [1]Current Patent Assignee: BAYER AG - WO2004/5291, 2004, A1
Location in patent: Page/Page column 40

* For details of the synthesis route, please refer to the original source to ensure accuracy.