2-Methylthiophenylboronic acid

• CAS: 168618-42-6
• Catalog Number: ACM168618426
• Category: Boronic Acids
• Molecular Weight: 168.03g/mol
• Molecular Formula: C7H9BO2S
• Synonyms: M-(METHYLTHIO)PHENYLBORONIC ACID;O-(METHYLTHIO)PHENYLBORONIC ACID;RARECHEM AH PB 0143;RARECHEM AH PB 0144;2-thioanisolephenylborate;THIOANISOLE-2-BORONIC ACID;THIOANISOLE-3-BORONIC ACID;2-BORONOTHIOANISOLE
• IUPAC Name: (2-methylsulfanylphenyl)boronic acid
• Canonical SMILES: B(C1=CC=CC=C1SC)(O)O
• InChI: InChI=1S/C7H9BO2S/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5,9-10H,1H3
• InChI Key: QXBWTYBCNFKURT-UHFFFAOYSA-N
• Complexity: 121
• Covalently-Bonded Unit Count: 1
• Exact Mass: 168.041631g/mol
• Formal Charge: 0
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Heavy Atom Count: 11
• Monoisotopic Mass: 168.041631g/mol
• Rotatable Bond Count: 2

Custom Q&A

What is the molecular formula of 2-Methylthiophenylboronic acid?

The molecular formula is C7H9BO2S.

What is the molecular weight of 2-Methylthiophenylboronic acid?

The molecular weight is 168.03 g/mol.

What is the IUPAC Name of 2-Methylthiophenylboronic acid?

The IUPAC Name is (2-methylsulfanylphenyl)boronic acid.

What is the InChI of 2-Methylthiophenylboronic acid?

The InChI is InChI=1S/C7H9BO2S/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5,9-10H,1H3.

What is the InChIKey of 2-Methylthiophenylboronic acid?

The InChIKey is QXBWTYBCNFKURT-UHFFFAOYSA-N.

What is the canonical SMILES of 2-Methylthiophenylboronic acid?

The canonical SMILES is B(C1=CC=CC=C1SC)(O)O.

What is the CAS number of 2-Methylthiophenylboronic acid?

The CAS number is 168618-42-6.

What is the ChEMBL ID of 2-Methylthiophenylboronic acid?

The ChEMBL ID is CHEMBL352894.

What is the hydrogen bond donor count of 2-Methylthiophenylboronic acid?

The hydrogen bond donor count is 2.

What is the hydrogen bond acceptor count of 2-Methylthiophenylboronic acid?

The hydrogen bond acceptor count is 3.

Synthetic Use

Upstream Synthesis Route 1

• 5419-55-6
• 19614-16-5

• 168618-42-6

Reference: [1] Patent: EP946508, 2009, B1, . Location in patent: Page/Page column 60

Upstream Synthesis Route 2

• 109-72-8
• 5419-55-6

• 168618-42-6

Reference: [1] Patent: US6020357, 2000, A,

Upstream Synthesis Route 3

• 5419-55-6

• 168618-42-6

Reference: [1] Patent: US5998424, 1999, A,

Downstream Synthesis Route 1

• 76228-06-3
• 168618-42-6

• 1001004-06-3

Reference: [1]Tetrahedron Letters,2005,vol. 46,p. 1353 - 1356

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