3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]sulfanylbenzonitrile

C14H11BN2O2S — CID 143895341

IUPAC3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]sulfanylbenzonitrile
SMILESN#Cc1cccc(SNc2ccc3c(c2)B(O)OC3)c1
InChIInChI=1S/C14H11BN2O2S/c16-8-10-2-1-3-13(6-10)20-17-12-5-4-11-9-19-15(18)14(11)7-12/h1-7,17-18H,9H2
InChIKeyIPXGBCIXIYLPME-UHFFFAOYSA-N
MW282.13 g/mol
LogP1.90
Rot. Bonds3

About 3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]sulfanylbenzonitrile

3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]sulfanylbenzonitrile (PubChem CID 143895341) has the molecular formula C14H11BN2O2S and a molecular weight of 282.13 g/mol. Its IUPAC name is 3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]sulfanylbenzonitrile.

Molecular Properties

Compound Name3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]sulfanylbenzonitrile
PubChem CID143895341
Molecular FormulaC14H11BN2O2S
Molecular Weight282.13 g/mol
Exact Mass282.06
IUPAC Name3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]sulfanylbenzonitrile
SMILESN#Cc1cccc(SNc2ccc3c(c2)B(O)OC3)c1
InChIInChI=1S/C14H11BN2O2S/c16-8-10-2-1-3-13(6-10)20-17-12-5-4-11-9-19-15(18)14(11)7-12/h1-7,17-18H,9H2
InChIKeyIPXGBCIXIYLPME-UHFFFAOYSA-N
XLogP1.90
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.13
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]sulfanylbenzonitrile?
The IUPAC name of 3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]sulfanylbenzonitrile (CID 143895341) is 3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]sulfanylbenzonitrile.
What is the SMILES notation for 3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]sulfanylbenzonitrile?
The canonical SMILES for 3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]sulfanylbenzonitrile is N#Cc1cccc(SNc2ccc3c(c2)B(O)OC3)c1.
What is the InChIKey of 3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]sulfanylbenzonitrile?
The InChIKey is IPXGBCIXIYLPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BN2O2S/c16-8-10-2-1-3-13(6-10)20-17-12-5-4-11-9-19-15(18)14(11)7-12/h1-7,17-18H,9H2.
What are the key properties of 3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]sulfanylbenzonitrile?
3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]sulfanylbenzonitrile has a molecular weight of 282.13 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]sulfanylbenzonitrile is sourced from PubChem (CID 143895341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).