[3-(methylsulfanylamino)phenyl]boronic acid

C7H10BNO2S — CID 143312158

IUPAC[3-(methylsulfanylamino)phenyl]boronic acid
SMILESCSNc1cccc(B(O)O)c1
InChIInChI=1S/C7H10BNO2S/c1-12-9-7-4-2-3-6(5-7)8(10)11/h2-5,9-11H,1H3
InChIKeyISEXTCNCRLUIMK-UHFFFAOYSA-N
MW183.04 g/mol
LogP0.06
Rot. Bonds3

About [3-(methylsulfanylamino)phenyl]boronic acid

[3-(methylsulfanylamino)phenyl]boronic acid (PubChem CID 143312158) has the molecular formula C7H10BNO2S and a molecular weight of 183.04 g/mol. Its IUPAC name is [3-(methylsulfanylamino)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(methylsulfanylamino)phenyl]boronic acid
PubChem CID143312158
Molecular FormulaC7H10BNO2S
Molecular Weight183.04 g/mol
Exact Mass183.05
IUPAC Name[3-(methylsulfanylamino)phenyl]boronic acid
SMILESCSNc1cccc(B(O)O)c1
InChIInChI=1S/C7H10BNO2S/c1-12-9-7-4-2-3-6(5-7)8(10)11/h2-5,9-11H,1H3
InChIKeyISEXTCNCRLUIMK-UHFFFAOYSA-N
XLogP0.06
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.04
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(methylsulfanylamino)phenyl]boronic acid?
The IUPAC name of [3-(methylsulfanylamino)phenyl]boronic acid (CID 143312158) is [3-(methylsulfanylamino)phenyl]boronic acid.
What is the SMILES notation for [3-(methylsulfanylamino)phenyl]boronic acid?
The canonical SMILES for [3-(methylsulfanylamino)phenyl]boronic acid is CSNc1cccc(B(O)O)c1.
What is the InChIKey of [3-(methylsulfanylamino)phenyl]boronic acid?
The InChIKey is ISEXTCNCRLUIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BNO2S/c1-12-9-7-4-2-3-6(5-7)8(10)11/h2-5,9-11H,1H3.
What are the key properties of [3-(methylsulfanylamino)phenyl]boronic acid?
[3-(methylsulfanylamino)phenyl]boronic acid has a molecular weight of 183.04 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 [3-(methylsulfanylamino)phenyl]boronic acid is sourced from PubChem (CID 143312158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).