(2,5-dimethyl-4-methylsulfanylphenyl)boronic acid

C9H13BO2S — CID 163353714

IUPAC(2,5-dimethyl-4-methylsulfanylphenyl)boronic acid
SMILESCSc1cc(C)c(B(O)O)cc1C
InChIInChI=1S/C9H13BO2S/c1-6-5-9(13-3)7(2)4-8(6)10(11)12/h4-5,11-12H,1-3H3
InChIKeyPNCGPSMLFIPFPE-UHFFFAOYSA-N
MW196.08 g/mol
LogP0.71
Rot. Bonds2

About (2,5-dimethyl-4-methylsulfanylphenyl)boronic acid

(2,5-dimethyl-4-methylsulfanylphenyl)boronic acid (PubChem CID 163353714) has the molecular formula C9H13BO2S and a molecular weight of 196.08 g/mol. Its IUPAC name is (2,5-dimethyl-4-methylsulfanylphenyl)boronic acid.

Molecular Properties

Compound Name(2,5-dimethyl-4-methylsulfanylphenyl)boronic acid
PubChem CID163353714
Molecular FormulaC9H13BO2S
Molecular Weight196.08 g/mol
Exact Mass196.07
IUPAC Name(2,5-dimethyl-4-methylsulfanylphenyl)boronic acid
SMILESCSc1cc(C)c(B(O)O)cc1C
InChIInChI=1S/C9H13BO2S/c1-6-5-9(13-3)7(2)4-8(6)10(11)12/h4-5,11-12H,1-3H3
InChIKeyPNCGPSMLFIPFPE-UHFFFAOYSA-N
XLogP0.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.08
LogP ≤ 50.71
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 (2,5-dimethyl-4-methylsulfanylphenyl)boronic acid?
The IUPAC name of (2,5-dimethyl-4-methylsulfanylphenyl)boronic acid (CID 163353714) is (2,5-dimethyl-4-methylsulfanylphenyl)boronic acid.
What is the SMILES notation for (2,5-dimethyl-4-methylsulfanylphenyl)boronic acid?
The canonical SMILES for (2,5-dimethyl-4-methylsulfanylphenyl)boronic acid is CSc1cc(C)c(B(O)O)cc1C.
What is the InChIKey of (2,5-dimethyl-4-methylsulfanylphenyl)boronic acid?
The InChIKey is PNCGPSMLFIPFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BO2S/c1-6-5-9(13-3)7(2)4-8(6)10(11)12/h4-5,11-12H,1-3H3.
What are the key properties of (2,5-dimethyl-4-methylsulfanylphenyl)boronic acid?
(2,5-dimethyl-4-methylsulfanylphenyl)boronic acid has a molecular weight of 196.08 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethyl-4-methylsulfanylphenyl)boronic acid is sourced from PubChem (CID 163353714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).