(4-amino-3-ethylsulfanylphenyl)boronic acid

C8H12BNO2S — CID 68787276

IUPAC(4-amino-3-ethylsulfanylphenyl)boronic acid
SMILESCCSc1cc(B(O)O)ccc1N
InChIInChI=1S/C8H12BNO2S/c1-2-13-8-5-6(9(11)12)3-4-7(8)10/h3-5,11-12H,2,10H2,1H3
InChIKeyHVCCHVAVNSLNPQ-UHFFFAOYSA-N
MW197.07 g/mol
LogP0.06
Rot. Bonds3

About (4-amino-3-ethylsulfanylphenyl)boronic acid

(4-amino-3-ethylsulfanylphenyl)boronic acid (PubChem CID 68787276) has the molecular formula C8H12BNO2S and a molecular weight of 197.07 g/mol. Its IUPAC name is (4-amino-3-ethylsulfanylphenyl)boronic acid.

Molecular Properties

Compound Name(4-amino-3-ethylsulfanylphenyl)boronic acid
PubChem CID68787276
Molecular FormulaC8H12BNO2S
Molecular Weight197.07 g/mol
Exact Mass197.07
IUPAC Name(4-amino-3-ethylsulfanylphenyl)boronic acid
SMILESCCSc1cc(B(O)O)ccc1N
InChIInChI=1S/C8H12BNO2S/c1-2-13-8-5-6(9(11)12)3-4-7(8)10/h3-5,11-12H,2,10H2,1H3
InChIKeyHVCCHVAVNSLNPQ-UHFFFAOYSA-N
XLogP0.06
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.07
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-amino-3-ethylsulfanylphenyl)boronic acid?
The IUPAC name of (4-amino-3-ethylsulfanylphenyl)boronic acid (CID 68787276) is (4-amino-3-ethylsulfanylphenyl)boronic acid.
What is the SMILES notation for (4-amino-3-ethylsulfanylphenyl)boronic acid?
The canonical SMILES for (4-amino-3-ethylsulfanylphenyl)boronic acid is CCSc1cc(B(O)O)ccc1N.
What is the InChIKey of (4-amino-3-ethylsulfanylphenyl)boronic acid?
The InChIKey is HVCCHVAVNSLNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BNO2S/c1-2-13-8-5-6(9(11)12)3-4-7(8)10/h3-5,11-12H,2,10H2,1H3.
What are the key properties of (4-amino-3-ethylsulfanylphenyl)boronic acid?
(4-amino-3-ethylsulfanylphenyl)boronic acid has a molecular weight of 197.07 g/mol, XLogP of 0.06, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-ethylsulfanylphenyl)boronic acid is sourced from PubChem (CID 68787276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).