4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]benzonitrile

C14H10BNO2S — CID 147743372

IUPAC4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]benzonitrile
SMILESN#Cc1ccc(Sc2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C14H10BNO2S/c16-8-10-1-4-12(5-2-10)19-13-6-3-11-9-18-15(17)14(11)7-13/h1-7,17H,9H2
InChIKeyHATVVJWMIWNABL-UHFFFAOYSA-N
MW267.12 g/mol
LogP1.93
Rot. Bonds2

About 4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]benzonitrile

4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]benzonitrile (PubChem CID 147743372) has the molecular formula C14H10BNO2S and a molecular weight of 267.12 g/mol. Its IUPAC name is 4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]benzonitrile
PubChem CID147743372
Molecular FormulaC14H10BNO2S
Molecular Weight267.12 g/mol
Exact Mass267.05
IUPAC Name4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]benzonitrile
SMILESN#Cc1ccc(Sc2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C14H10BNO2S/c16-8-10-1-4-12(5-2-10)19-13-6-3-11-9-18-15(17)14(11)7-13/h1-7,17H,9H2
InChIKeyHATVVJWMIWNABL-UHFFFAOYSA-N
XLogP1.93
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]benzonitrile?
The IUPAC name of 4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]benzonitrile (CID 147743372) is 4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]benzonitrile?
The canonical SMILES for 4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]benzonitrile is N#Cc1ccc(Sc2ccc3c(c2)B(O)OC3)cc1.
What is the InChIKey of 4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]benzonitrile?
The InChIKey is HATVVJWMIWNABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BNO2S/c16-8-10-1-4-12(5-2-10)19-13-6-3-11-9-18-15(17)14(11)7-13/h1-7,17H,9H2.
What are the key properties of 4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]benzonitrile?
4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]benzonitrile has a molecular weight of 267.12 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 147743372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).