3-(Methylthio)phenylboronic acid

• CAS: 128312-11-8
• Catalog Number: ACM128312118
• Category: Boronic Acids
• Molecular Weight: 168.03g/mol
• Molecular Formula: C7H9BO2S
• Synonyms: 3-THIOANISOLEBORONIC ACID;(3-THIOMETHYLPHENYL)BORONIC ACID;3-(METHTHIO)PHENYLBORONIC ACID;3-(METHYLSULFANYL)PHENYLBORONIC ACID;3-(METHYLTHIO)BENZENEBORONIC ACID;3-(METHYLTHIO)PHENYLBORONIC ACID;3-BORONOTHIOANISOLE;M-(METHYLTHIO)PHENYLBORONIC ACID
• IUPAC Name: (3-methylsulfanylphenyl)boronic acid
• Canonical SMILES: B(C1=CC(=CC=C1)SC)(O)O
• InChI: InChI=1S/C7H9BO2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5,9-10H,1H3
• InChI Key: TYVPOLHSKGEXIH-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 3-(Methylthio)phenylboronic acid?

The molecular formula of 3-(Methylthio)phenylboronic acid is C7H9BO2S.

What is the molecular weight of 3-(Methylthio)phenylboronic acid?

The molecular weight of 3-(Methylthio)phenylboronic acid is 168.03 g/mol.

What is the IUPAC name of 3-(Methylthio)phenylboronic acid?

The IUPAC name of 3-(Methylthio)phenylboronic acid is (3-methylsulfanylphenyl)boronic acid.

What is the InChIKey of 3-(Methylthio)phenylboronic acid?

The InChIKey of 3-(Methylthio)phenylboronic acid is TYVPOLHSKGEXIH-UHFFFAOYSA-N.

How many hydrogen bond donor counts are there in 3-(Methylthio)phenylboronic acid?

There are 2 hydrogen bond donor counts in 3-(Methylthio)phenylboronic acid.

What is the exact mass of 3-(Methylthio)phenylboronic acid?

The exact mass of 3-(Methylthio)phenylboronic acid is 168.0416309 g/mol.

How many topological polar surface areas are there in 3-(Methylthio)phenylboronic acid?

The topological polar surface area of 3-(Methylthio)phenylboronic acid is 65.8Ų.

How many heavy atoms are present in 3-(Methylthio)phenylboronic acid?

There are 11 heavy atoms present in 3-(Methylthio)phenylboronic acid.

Is 3-(Methylthio)phenylboronic acid a canonicalized compound?

Yes, 3-(Methylthio)phenylboronic acid is a canonicalized compound.

How many covalently-bonded unit counts are there in 3-(Methylthio)phenylboronic acid?

There is 1 covalently-bonded unit count in 3-(Methylthio)phenylboronic acid.

Synthetic Use

Upstream Synthesis Route 1

• 121-43-7

• 128312-11-8

Reference: [1] Patent: US6387931, 2002, B1,

Downstream Synthesis Route 1

• 128312-11-8
• 160775-51-9

• 160775-68-8

Reference: [1]Tetrahedron Letters,1994,vol. 35,p. 7719 - 7722

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