2-[5-hydroxy-2-(methylideneamino)phenyl]sulfanylacetonitrile

C9H8N2OS — CID 144897548

IUPAC2-[5-hydroxy-2-(methylideneamino)phenyl]sulfanylacetonitrile
SMILESC=Nc1ccc(O)cc1SCC#N
InChIInChI=1S/C9H8N2OS/c1-11-8-3-2-7(12)6-9(8)13-5-4-10/h2-3,6,12H,1,5H2
InChIKeyJRIVRAVBWUPZOD-UHFFFAOYSA-N
MW192.24 g/mol
LogP2.34
Rot. Bonds3

About 2-[5-hydroxy-2-(methylideneamino)phenyl]sulfanylacetonitrile

2-[5-hydroxy-2-(methylideneamino)phenyl]sulfanylacetonitrile (PubChem CID 144897548) has the molecular formula C9H8N2OS and a molecular weight of 192.24 g/mol. Its IUPAC name is 2-[5-hydroxy-2-(methylideneamino)phenyl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[5-hydroxy-2-(methylideneamino)phenyl]sulfanylacetonitrile
PubChem CID144897548
Molecular FormulaC9H8N2OS
Molecular Weight192.24 g/mol
Exact Mass192.04
IUPAC Name2-[5-hydroxy-2-(methylideneamino)phenyl]sulfanylacetonitrile
SMILESC=Nc1ccc(O)cc1SCC#N
InChIInChI=1S/C9H8N2OS/c1-11-8-3-2-7(12)6-9(8)13-5-4-10/h2-3,6,12H,1,5H2
InChIKeyJRIVRAVBWUPZOD-UHFFFAOYSA-N
XLogP2.34
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-hydroxy-2-(methylideneamino)phenyl]sulfanylacetonitrile?
The IUPAC name of 2-[5-hydroxy-2-(methylideneamino)phenyl]sulfanylacetonitrile (CID 144897548) is 2-[5-hydroxy-2-(methylideneamino)phenyl]sulfanylacetonitrile.
What is the SMILES notation for 2-[5-hydroxy-2-(methylideneamino)phenyl]sulfanylacetonitrile?
The canonical SMILES for 2-[5-hydroxy-2-(methylideneamino)phenyl]sulfanylacetonitrile is C=Nc1ccc(O)cc1SCC#N.
What is the InChIKey of 2-[5-hydroxy-2-(methylideneamino)phenyl]sulfanylacetonitrile?
The InChIKey is JRIVRAVBWUPZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2OS/c1-11-8-3-2-7(12)6-9(8)13-5-4-10/h2-3,6,12H,1,5H2.
What are the key properties of 2-[5-hydroxy-2-(methylideneamino)phenyl]sulfanylacetonitrile?
2-[5-hydroxy-2-(methylideneamino)phenyl]sulfanylacetonitrile has a molecular weight of 192.24 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-hydroxy-2-(methylideneamino)phenyl]sulfanylacetonitrile is sourced from PubChem (CID 144897548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).