4-(Methylthio)phenylboronic acid

• CAS: 98546-51-1
• Catalog Number: ACM98546511
• Category: Boronic Acids
• Molecular Weight: 168.03g/mol
• Molecular Formula: C7H9BO2S
• Synonyms: 4-THIOMETHYLPHENYLBORONIC ACID;4-THIOANISOLEBORONIC ACID;4-(METHYLSULFANYL)PHENYLBORONIC ACID;4-METHYLSULFANYL-BENZENEBORONIC ACID;4-(METHYLTHIO)BENZENEBORONIC ACID;4-(METHYLTHIO)PHENYLBORONIC ACID;4-(METHYLMERCAPTO)BENZENEBORONIC ACID;4-BORONOTHIOANISOLE
• IUPAC Name: (4-methylsulfanylphenyl)boronic acid
• Canonical SMILES: B(C1=CC=C(C=C1)SC)(O)O
• InChI: InChI=1S/C7H9BO2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5,9-10H,1H3
• InChI Key: IVUHTLFKBDDICS-UHFFFAOYSA-N
• Complexity: 113
• 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 PubChem CID of 4-(Methylthio)phenylboronic acid?

The PubChem CID of 4-(Methylthio)phenylboronic acid is 2733959.

What is the molecular formula of 4-(Methylthio)phenylboronic acid?

The molecular formula of 4-(Methylthio)phenylboronic acid is C7H9BO2S.

What is the molecular weight of 4-(Methylthio)phenylboronic acid?

The molecular weight of 4-(Methylthio)phenylboronic acid is 168.03 g/mol.

What is the IUPAC name of 4-(Methylthio)phenylboronic acid?

The IUPAC name of 4-(Methylthio)phenylboronic acid is (4-methylsulfanylphenyl)boronic acid.

What is the InChI of 4-(Methylthio)phenylboronic acid?

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

What is the InChIKey of 4-(Methylthio)phenylboronic acid?

The InChIKey of 4-(Methylthio)phenylboronic acid is IVUHTLFKBDDICS-UHFFFAOYSA-N.

What is the canonical SMILES of 4-(Methylthio)phenylboronic acid?

The canonical SMILES of 4-(Methylthio)phenylboronic acid is B(C1=CC=C(C=C1)SC)(O)O.

What is the CAS number of 4-(Methylthio)phenylboronic acid?

The CAS number of 4-(Methylthio)phenylboronic acid is 98546-51-1.

What is the ChEMBL ID of 4-(Methylthio)phenylboronic acid?

The ChEMBL ID of 4-(Methylthio)phenylboronic acid is CHEMBL162340.

Is 4-(Methylthio)phenylboronic acid a canonicalized compound?

Yes, 4-(Methylthio)phenylboronic acid is a canonicalized compound according to PubChem.

Synthetic Use

Downstream Synthesis Route 1

• 98546-51-1
• 298-12-4

• 3446-89-7

Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 28, p. 8201 - 8205[2] Angew. Chem., 2017, vol. 129, # 28, p. 8313 - 8317,5

Downstream Synthesis Route 2

• 98546-51-1

• 14763-60-1
• 223440-93-5

Reference: [1] Chemical Communications, 2010, vol. 46, # 8, p. 1284 - 1286

Downstream Synthesis Route 3

• 98546-51-1

• 35371-03-0

Reference: [1] Tetrahedron Letters, 2011, vol. 52, # 16, p. 1993 - 1995

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