(3-formyl-5-methyl-2-methylsulfanylphenyl)boronic acid

C9H11BO3S — CID 164895740

IUPAC(3-formyl-5-methyl-2-methylsulfanylphenyl)boronic acid
SMILESCSc1c(C=O)cc(C)cc1B(O)O
InChIInChI=1S/C9H11BO3S/c1-6-3-7(5-11)9(14-2)8(4-6)10(12)13/h3-5,12-13H,1-2H3
InChIKeyLPQQTAYNUXSPRN-UHFFFAOYSA-N
MW210.06 g/mol
LogP0.21
Rot. Bonds3

About (3-formyl-5-methyl-2-methylsulfanylphenyl)boronic acid

(3-formyl-5-methyl-2-methylsulfanylphenyl)boronic acid (PubChem CID 164895740) has the molecular formula C9H11BO3S and a molecular weight of 210.06 g/mol. Its IUPAC name is (3-formyl-5-methyl-2-methylsulfanylphenyl)boronic acid.

Molecular Properties

Compound Name(3-formyl-5-methyl-2-methylsulfanylphenyl)boronic acid
PubChem CID164895740
Molecular FormulaC9H11BO3S
Molecular Weight210.06 g/mol
Exact Mass210.05
IUPAC Name(3-formyl-5-methyl-2-methylsulfanylphenyl)boronic acid
SMILESCSc1c(C=O)cc(C)cc1B(O)O
InChIInChI=1S/C9H11BO3S/c1-6-3-7(5-11)9(14-2)8(4-6)10(12)13/h3-5,12-13H,1-2H3
InChIKeyLPQQTAYNUXSPRN-UHFFFAOYSA-N
XLogP0.21
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.06
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-3-formyl-5-methylphenyl)boronic acid
CID 164890745
3,5-dimethyl-2H-indazole-7-carbaldehyde
CID 117109603
3-fluoro-2,5-dimethylbenzaldehyde
CID 84763320
2-hydroxy-3,5-dimethylbenzaldehyde
CID 4770245
3-chloro-2-fluoro-5-methylbenzaldehyde
CID 84654476
CID 87540870
CID 87540870
2-ethyl-5-methylbenzene-1,3-dicarbaldehyde
CID 14045532
3,5-dimethylphthalaldehyde
CID 23156924
S-methyl 4-formyl-5-methyl-1H-pyrrole-2-carbothioate
CID 130005708
2-hydroxy-3-(hydroxyiminomethyl)-5-methylbenzaldehyde
CID 137203329
2-acetyl-3,5-dimethylbenzaldehyde
CID 171014762
(3-bromo-5-fluoro-2-methylsulfanylphenyl)boronic acid
CID 164895402

Frequently Asked Questions

What is the IUPAC name of (3-formyl-5-methyl-2-methylsulfanylphenyl)boronic acid?
The IUPAC name of (3-formyl-5-methyl-2-methylsulfanylphenyl)boronic acid (CID 164895740) is (3-formyl-5-methyl-2-methylsulfanylphenyl)boronic acid.
What is the SMILES notation for (3-formyl-5-methyl-2-methylsulfanylphenyl)boronic acid?
The canonical SMILES for (3-formyl-5-methyl-2-methylsulfanylphenyl)boronic acid is CSc1c(C=O)cc(C)cc1B(O)O.
What is the InChIKey of (3-formyl-5-methyl-2-methylsulfanylphenyl)boronic acid?
The InChIKey is LPQQTAYNUXSPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BO3S/c1-6-3-7(5-11)9(14-2)8(4-6)10(12)13/h3-5,12-13H,1-2H3.
What are the key properties of (3-formyl-5-methyl-2-methylsulfanylphenyl)boronic acid?
(3-formyl-5-methyl-2-methylsulfanylphenyl)boronic acid has a molecular weight of 210.06 g/mol, XLogP of 0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formyl-5-methyl-2-methylsulfanylphenyl)boronic acid is sourced from PubChem (CID 164895740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).