1-hydroxy-N-phenylsulfanyl-3H-2,1-benzoxaborol-6-amine

C13H12BNO2S — CID 143501244

IUPAC1-hydroxy-N-phenylsulfanyl-3H-2,1-benzoxaborol-6-amine
SMILESOB1OCc2ccc(NSc3ccccc3)cc21
InChIInChI=1S/C13H12BNO2S/c16-14-13-8-11(7-6-10(13)9-17-14)15-18-12-4-2-1-3-5-12/h1-8,15-16H,9H2
InChIKeyXJTKFLCZVUMQQZ-UHFFFAOYSA-N
MW257.12 g/mol
LogP2.02
Rot. Bonds3

About 1-hydroxy-N-phenylsulfanyl-3H-2,1-benzoxaborol-6-amine

1-hydroxy-N-phenylsulfanyl-3H-2,1-benzoxaborol-6-amine (PubChem CID 143501244) has the molecular formula C13H12BNO2S and a molecular weight of 257.12 g/mol. Its IUPAC name is 1-hydroxy-N-phenylsulfanyl-3H-2,1-benzoxaborol-6-amine.

Molecular Properties

Compound Name1-hydroxy-N-phenylsulfanyl-3H-2,1-benzoxaborol-6-amine
PubChem CID143501244
Molecular FormulaC13H12BNO2S
Molecular Weight257.12 g/mol
Exact Mass257.07
IUPAC Name1-hydroxy-N-phenylsulfanyl-3H-2,1-benzoxaborol-6-amine
SMILESOB1OCc2ccc(NSc3ccccc3)cc21
InChIInChI=1S/C13H12BNO2S/c16-14-13-8-11(7-6-10(13)9-17-14)15-18-12-4-2-1-3-5-12/h1-8,15-16H,9H2
InChIKeyXJTKFLCZVUMQQZ-UHFFFAOYSA-N
XLogP2.02
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.12
LogP ≤ 52.02
H-Bond Donors ≤ 52
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 1-hydroxy-N-phenylsulfanyl-3H-2,1-benzoxaborol-6-amine?
The IUPAC name of 1-hydroxy-N-phenylsulfanyl-3H-2,1-benzoxaborol-6-amine (CID 143501244) is 1-hydroxy-N-phenylsulfanyl-3H-2,1-benzoxaborol-6-amine.
What is the SMILES notation for 1-hydroxy-N-phenylsulfanyl-3H-2,1-benzoxaborol-6-amine?
The canonical SMILES for 1-hydroxy-N-phenylsulfanyl-3H-2,1-benzoxaborol-6-amine is OB1OCc2ccc(NSc3ccccc3)cc21.
What is the InChIKey of 1-hydroxy-N-phenylsulfanyl-3H-2,1-benzoxaborol-6-amine?
The InChIKey is XJTKFLCZVUMQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BNO2S/c16-14-13-8-11(7-6-10(13)9-17-14)15-18-12-4-2-1-3-5-12/h1-8,15-16H,9H2.
What are the key properties of 1-hydroxy-N-phenylsulfanyl-3H-2,1-benzoxaborol-6-amine?
1-hydroxy-N-phenylsulfanyl-3H-2,1-benzoxaborol-6-amine has a molecular weight of 257.12 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-N-phenylsulfanyl-3H-2,1-benzoxaborol-6-amine is sourced from PubChem (CID 143501244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).