[3-methylsulfanyl-5-(trifluoromethyl)phenyl]boronic acid

C8H8BF3O2S — CID 44717693

IUPAC[3-methylsulfanyl-5-(trifluoromethyl)phenyl]boronic acid
SMILESCSc1cc(B(O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C8H8BF3O2S/c1-15-7-3-5(8(10,11)12)2-6(4-7)9(13)14/h2-4,13-14H,1H3
InChIKeyXIGZIOYWOLFBMQ-UHFFFAOYSA-N
MW236.02 g/mol
LogP1.11
Rot. Bonds2

About [3-methylsulfanyl-5-(trifluoromethyl)phenyl]boronic acid

[3-methylsulfanyl-5-(trifluoromethyl)phenyl]boronic acid (PubChem CID 44717693) has the molecular formula C8H8BF3O2S and a molecular weight of 236.02 g/mol. Its IUPAC name is [3-methylsulfanyl-5-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-methylsulfanyl-5-(trifluoromethyl)phenyl]boronic acid
PubChem CID44717693
Molecular FormulaC8H8BF3O2S
Molecular Weight236.02 g/mol
Exact Mass236.03
IUPAC Name[3-methylsulfanyl-5-(trifluoromethyl)phenyl]boronic acid
SMILESCSc1cc(B(O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C8H8BF3O2S/c1-15-7-3-5(8(10,11)12)2-6(4-7)9(13)14/h2-4,13-14H,1H3
InChIKeyXIGZIOYWOLFBMQ-UHFFFAOYSA-N
XLogP1.11
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.02
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-methylsulfanyl-5-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of [3-methylsulfanyl-5-(trifluoromethyl)phenyl]boronic acid (CID 44717693) is [3-methylsulfanyl-5-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for [3-methylsulfanyl-5-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for [3-methylsulfanyl-5-(trifluoromethyl)phenyl]boronic acid is CSc1cc(B(O)O)cc(C(F)(F)F)c1.
What is the InChIKey of [3-methylsulfanyl-5-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is XIGZIOYWOLFBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BF3O2S/c1-15-7-3-5(8(10,11)12)2-6(4-7)9(13)14/h2-4,13-14H,1H3.
What are the key properties of [3-methylsulfanyl-5-(trifluoromethyl)phenyl]boronic acid?
[3-methylsulfanyl-5-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 236.02 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methylsulfanyl-5-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 44717693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).