(2-chloro-6-methylsulfanylphenyl)boronic acid

C7H8BClO2S — CID 151722806

IUPAC(2-chloro-6-methylsulfanylphenyl)boronic acid
SMILESCSc1cccc(Cl)c1B(O)O
InChIInChI=1S/C7H8BClO2S/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4,10-11H,1H3
InChIKeyRIXZZVOJMJBWSQ-UHFFFAOYSA-N
MW202.47 g/mol
LogP0.74
Rot. Bonds2

About (2-chloro-6-methylsulfanylphenyl)boronic acid

(2-chloro-6-methylsulfanylphenyl)boronic acid (PubChem CID 151722806) has the molecular formula C7H8BClO2S and a molecular weight of 202.47 g/mol. Its IUPAC name is (2-chloro-6-methylsulfanylphenyl)boronic acid.

Molecular Properties

Compound Name(2-chloro-6-methylsulfanylphenyl)boronic acid
PubChem CID151722806
Molecular FormulaC7H8BClO2S
Molecular Weight202.47 g/mol
Exact Mass202.00
IUPAC Name(2-chloro-6-methylsulfanylphenyl)boronic acid
SMILESCSc1cccc(Cl)c1B(O)O
InChIInChI=1S/C7H8BClO2S/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4,10-11H,1H3
InChIKeyRIXZZVOJMJBWSQ-UHFFFAOYSA-N
XLogP0.74
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.47
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2,6-dichlorophenyl)boronic acid
CID 2734332
CID 160556343
CID 160556343
(2-chloro-6-methylsulfanylphenyl)methanamine
CID 62495314
1-chloro-2-methoxy-3-methylsulfanylbenzene
CID 91880715
(2-chloro-6-fluorophenyl)-dimethylborane
CID 67978449
(2,3-dichloro-4-methylsulfanylphenyl)boronic acid
CID 171366561
(8-chloro-1-methylsulfanylnaphthalen-2-yl)boronic acid
CID 162734835
2-chloro-N,N-diethyl-6-methylsulfanylbenzamide
CID 71442782
2-chloro-3-methylsulfanylbenzaldehyde
CID 131318711
2-chloro-6-(2-methylsulfanylphenoxy)benzoic acid
CID 63648866
azane;2-methyl-1,3-bis(methylsulfanyl)benzene
CID 18755719
1-chloro-2-(chloromethyl)-3-(2-methylsulfanylphenoxy)benzene
CID 63648869

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-methylsulfanylphenyl)boronic acid?
The IUPAC name of (2-chloro-6-methylsulfanylphenyl)boronic acid (CID 151722806) is (2-chloro-6-methylsulfanylphenyl)boronic acid.
What is the SMILES notation for (2-chloro-6-methylsulfanylphenyl)boronic acid?
The canonical SMILES for (2-chloro-6-methylsulfanylphenyl)boronic acid is CSc1cccc(Cl)c1B(O)O.
What is the InChIKey of (2-chloro-6-methylsulfanylphenyl)boronic acid?
The InChIKey is RIXZZVOJMJBWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BClO2S/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4,10-11H,1H3.
What are the key properties of (2-chloro-6-methylsulfanylphenyl)boronic acid?
(2-chloro-6-methylsulfanylphenyl)boronic acid has a molecular weight of 202.47 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-methylsulfanylphenyl)boronic acid is sourced from PubChem (CID 151722806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).