(3-bromo-5-fluoro-2-methylsulfanylphenyl)boronic acid

C7H7BBrFO2S — CID 164895402

IUPAC(3-bromo-5-fluoro-2-methylsulfanylphenyl)boronic acid
SMILESCSc1c(Br)cc(F)cc1B(O)O
InChIInChI=1S/C7H7BBrFO2S/c1-13-7-5(8(11)12)2-4(10)3-6(7)9/h2-3,11-12H,1H3
InChIKeyDANSMMQURMSWIQ-UHFFFAOYSA-N
MW264.91 g/mol
LogP0.99
Rot. Bonds2

About (3-bromo-5-fluoro-2-methylsulfanylphenyl)boronic acid

(3-bromo-5-fluoro-2-methylsulfanylphenyl)boronic acid (PubChem CID 164895402) has the molecular formula C7H7BBrFO2S and a molecular weight of 264.91 g/mol. Its IUPAC name is (3-bromo-5-fluoro-2-methylsulfanylphenyl)boronic acid.

Molecular Properties

Compound Name(3-bromo-5-fluoro-2-methylsulfanylphenyl)boronic acid
PubChem CID164895402
Molecular FormulaC7H7BBrFO2S
Molecular Weight264.91 g/mol
Exact Mass263.94
IUPAC Name(3-bromo-5-fluoro-2-methylsulfanylphenyl)boronic acid
SMILESCSc1c(Br)cc(F)cc1B(O)O
InChIInChI=1S/C7H7BBrFO2S/c1-13-7-5(8(11)12)2-4(10)3-6(7)9/h2-3,11-12H,1H3
InChIKeyDANSMMQURMSWIQ-UHFFFAOYSA-N
XLogP0.99
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.91
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-bromo-5-fluoro-2-methylsulfanylphenyl)boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,5-dibromo-2,3-difluoro-4-methylsulfanylbenzene
CID 130862936
(2-chloro-5-fluoro-3-methylphenyl)boronic acid
CID 124706970
(4-fluoro-2-methylsulfanylphenyl)boronic acid
CID 53216523
(2,3-difluoro-5-methoxy-4-methylsulfanylphenyl)boronic acid
CID 164890866
(3-formyl-5-methyl-2-methylsulfanylphenyl)boronic acid
CID 164895740
(2-amino-3-chloro-5-fluorophenyl)boronic acid
CID 167714420
(4-chloro-1-methylsulfanylnaphthalen-2-yl)boronic acid
CID 162734823
(4-chloro-2-fluoro-3-methylsulfanylphenyl)boronic acid
CID 66954319
(3-bromo-5-fluoro-2-propan-2-yloxyphenyl)-dimethylborane
CID 58436927
(3-bromo-2,4,5-trifluorophenyl)boronic acid
CID 154814175
3-bromo-5-fluoro-2-methylphenol;ethane
CID 156879236
(2,6-dibromo-4-fluorophenyl)methanol
CID 58043943

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-fluoro-2-methylsulfanylphenyl)boronic acid?
The IUPAC name of (3-bromo-5-fluoro-2-methylsulfanylphenyl)boronic acid (CID 164895402) is (3-bromo-5-fluoro-2-methylsulfanylphenyl)boronic acid.
What is the SMILES notation for (3-bromo-5-fluoro-2-methylsulfanylphenyl)boronic acid?
The canonical SMILES for (3-bromo-5-fluoro-2-methylsulfanylphenyl)boronic acid is CSc1c(Br)cc(F)cc1B(O)O.
What is the InChIKey of (3-bromo-5-fluoro-2-methylsulfanylphenyl)boronic acid?
The InChIKey is DANSMMQURMSWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BBrFO2S/c1-13-7-5(8(11)12)2-4(10)3-6(7)9/h2-3,11-12H,1H3.
What are the key properties of (3-bromo-5-fluoro-2-methylsulfanylphenyl)boronic acid?
(3-bromo-5-fluoro-2-methylsulfanylphenyl)boronic acid has a molecular weight of 264.91 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-fluoro-2-methylsulfanylphenyl)boronic acid is sourced from PubChem (CID 164895402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).