Thianaphthene

• CAS: 95-15-8
• Catalog Number: ACM95158
• Category: Thiophenes
• Molecular Weight: 134.2g/mol
• Molecular Formula: C8H6S
• IUPAC Name: 1-benzothiophene
• Canonical SMILES: C1=CC=C2C(=C1)C=CS2
• InChI: InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
• InChI Key: FCEHBMOGCRZNNI-UHFFFAOYSA-N
• Boiling Point: 221.0 °C
• Melting Point: 32.0 °C
• Flash Point: 62°C
• Density: 1.187 g/cm³ at 25 °C(lit.)
• Solubility: 9.69e-04 M
• Complexity: 101
• Covalently-Bonded Unit Count: 1
• EC Number: 202-395-7
• Exact Mass: 134.019021g/mol
• Formal Charge: 0
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Heavy Atom Count: 9
• LogP: 3.12 (LogP)
• Monoisotopic Mass: 134.019021g/mol
• NSC Number: 47196
• Rotatable Bond Count: 0
• UNII: 073790YQ2G
• Vapor Pressure: 0.24 mmHg
• XLogP3: 3.1

Custom Q&A

What is the molecular formula of thianaphthene?

The molecular formula of thianaphthene is C8H6S.

What is the molecular weight of thianaphthene?

The molecular weight of thianaphthene is 134.20 g/mol.

What is the IUPAC name of thianaphthene?

The IUPAC name of thianaphthene is 1-benzothiophene.

What is the InChI of thianaphthene?

The InChI of thianaphthene is InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H.

What is the InChIKey of thianaphthene?

The InChIKey of thianaphthene is FCEHBMOGCRZNNI-UHFFFAOYSA-N.

What is the canonical SMILES of thianaphthene?

The canonical SMILES of thianaphthene is C1=CC=C2C(=C1)C=CS2.

What is the CAS number of thianaphthene?

The CAS number of thianaphthene is 95-15-8.

What is the XLogP3 value of thianaphthene?

The XLogP3 value of thianaphthene is 3.1.

How many hydrogen bond donor counts does thianaphthene have?

Thianaphthene has 0 hydrogen bond donor counts.

How many hydrogen bond acceptor counts does thianaphthene have?

Thianaphthene has 1 hydrogen bond acceptor count.

Synthetic Use

Upstream Synthesis Route 1

• 540-59-0
• 74-86-2

• 188290-36-0
• 96-43-5
• 17249-80-8
• 95-15-8

Reference: [1] Russian Chemical Bulletin, 1996, vol. 45, # 3, p. 662 - 666
[2] Russian Chemical Bulletin, 1996, vol. 45, # 3, p. 662 - 666

Downstream Synthesis Route 1

• 95-15-8

• 20503-40-6

Reference: [1] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 5, p. 963 - 968

Downstream Synthesis Route 2

• 95-15-8

• 19983-44-9

Reference: [1] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 5, p. 963 - 968
[2] Patent: EP2336107, 2015, B1,

Downstream Synthesis Route 3

• 50-00-0
• 95-15-8

• 17890-56-1

Reference: [1]Journal of Organic Chemistry,2019,vol. 84,p. 9714 - 9725
[2]Journal of the American Chemical Society,1949,vol. 71,p. 2856,2858
[3]Journal of Organic Chemistry,1999,vol. 64,p. 4324 - 4338
[4]Patent: WO2003/101994,2003,A1 .Location in patent: Page 79

Downstream Synthesis Route 4

• 108-24-7
• 95-15-8

• 22720-75-8
• 1128-05-8

Reference: [1]Journal of the American Chemical Society,1950,vol. 72,p. 4433,4435
[2]Tetrahedron Letters,2018,vol. 59,p. 869 - 872

Downstream Synthesis Route 5

• 105-36-2
• 95-15-8

• 75894-07-4

Reference: [1]Journal of the Chemical Society,1937,p. 1697

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