2-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetonitrile

C16H14BNO3S — CID 162659706

IUPAC2-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetonitrile
SMILESN#CCSc1ccc(C(O)c2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C16H14BNO3S/c18-7-8-22-14-5-3-11(4-6-14)16(19)12-1-2-13-10-21-17(20)15(13)9-12/h1-6,9,16,19-20H,8,10H2
InChIKeyHLFSQCGILNOGKB-UHFFFAOYSA-N
MW311.17 g/mol
LogP1.60
Rot. Bonds4

About 2-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetonitrile

2-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetonitrile (PubChem CID 162659706) has the molecular formula C16H14BNO3S and a molecular weight of 311.17 g/mol. Its IUPAC name is 2-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetonitrile
PubChem CID162659706
Molecular FormulaC16H14BNO3S
Molecular Weight311.17 g/mol
Exact Mass311.08
IUPAC Name2-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetonitrile
SMILESN#CCSc1ccc(C(O)c2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C16H14BNO3S/c18-7-8-22-14-5-3-11(4-6-14)16(19)12-1-2-13-10-21-17(20)15(13)9-12/h1-6,9,16,19-20H,8,10H2
InChIKeyHLFSQCGILNOGKB-UHFFFAOYSA-N
XLogP1.60
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetonitrile?
The IUPAC name of 2-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetonitrile (CID 162659706) is 2-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetonitrile.
What is the SMILES notation for 2-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetonitrile?
The canonical SMILES for 2-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetonitrile is N#CCSc1ccc(C(O)c2ccc3c(c2)B(O)OC3)cc1.
What is the InChIKey of 2-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetonitrile?
The InChIKey is HLFSQCGILNOGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BNO3S/c18-7-8-22-14-5-3-11(4-6-14)16(19)12-1-2-13-10-21-17(20)15(13)9-12/h1-6,9,16,19-20H,8,10H2.
What are the key properties of 2-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetonitrile?
2-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetonitrile has a molecular weight of 311.17 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetonitrile is sourced from PubChem (CID 162659706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).