N-(2-fluorophenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine

C13H11BFNO2S — CID 143978721

IUPACN-(2-fluorophenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine
SMILESOB1OCc2ccc(NSc3ccccc3F)cc21
InChIInChI=1S/C13H11BFNO2S/c15-12-3-1-2-4-13(12)19-16-10-6-5-9-8-18-14(17)11(9)7-10/h1-7,16-17H,8H2
InChIKeyAGMGJZZLNORCOW-UHFFFAOYSA-N
MW275.11 g/mol
LogP2.16
Rot. Bonds3

About N-(2-fluorophenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine

N-(2-fluorophenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine (PubChem CID 143978721) has the molecular formula C13H11BFNO2S and a molecular weight of 275.11 g/mol. Its IUPAC name is N-(2-fluorophenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine.

Molecular Properties

Compound NameN-(2-fluorophenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine
PubChem CID143978721
Molecular FormulaC13H11BFNO2S
Molecular Weight275.11 g/mol
Exact Mass275.06
IUPAC NameN-(2-fluorophenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine
SMILESOB1OCc2ccc(NSc3ccccc3F)cc21
InChIInChI=1S/C13H11BFNO2S/c15-12-3-1-2-4-13(12)19-16-10-6-5-9-8-18-14(17)11(9)7-10/h1-7,16-17H,8H2
InChIKeyAGMGJZZLNORCOW-UHFFFAOYSA-N
XLogP2.16
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.11
LogP ≤ 52.16
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 N-(2-fluorophenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine?
The IUPAC name of N-(2-fluorophenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine (CID 143978721) is N-(2-fluorophenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine.
What is the SMILES notation for N-(2-fluorophenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine?
The canonical SMILES for N-(2-fluorophenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine is OB1OCc2ccc(NSc3ccccc3F)cc21.
What is the InChIKey of N-(2-fluorophenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine?
The InChIKey is AGMGJZZLNORCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BFNO2S/c15-12-3-1-2-4-13(12)19-16-10-6-5-9-8-18-14(17)11(9)7-10/h1-7,16-17H,8H2.
What are the key properties of N-(2-fluorophenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine?
N-(2-fluorophenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine has a molecular weight of 275.11 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine is sourced from PubChem (CID 143978721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).