2-hydroxyimino-2-thiophen-3-ylacetonitrile

C6H4N2OS — CID 57325265

IUPAC2-hydroxyimino-2-thiophen-3-ylacetonitrile
SMILESN#CC(=NO)c1ccsc1
InChIInChI=1S/C6H4N2OS/c7-3-6(8-9)5-1-2-10-4-5/h1-2,4,9H
InChIKeyXLEHTGZAGLOLIT-UHFFFAOYSA-N
MW152.18 g/mol
LogP1.45
Rot. Bonds1

About 2-hydroxyimino-2-thiophen-3-ylacetonitrile

2-hydroxyimino-2-thiophen-3-ylacetonitrile (PubChem CID 57325265) has the molecular formula C6H4N2OS and a molecular weight of 152.18 g/mol. Its IUPAC name is 2-hydroxyimino-2-thiophen-3-ylacetonitrile.

Molecular Properties

Compound Name2-hydroxyimino-2-thiophen-3-ylacetonitrile
PubChem CID57325265
Molecular FormulaC6H4N2OS
Molecular Weight152.18 g/mol
Exact Mass152.00
IUPAC Name2-hydroxyimino-2-thiophen-3-ylacetonitrile
SMILESN#CC(=NO)c1ccsc1
InChIInChI=1S/C6H4N2OS/c7-3-6(8-9)5-1-2-10-4-5/h1-2,4,9H
InChIKeyXLEHTGZAGLOLIT-UHFFFAOYSA-N
XLogP1.45
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.18
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyimino-2-thiophen-3-ylacetonitrile?
The IUPAC name of 2-hydroxyimino-2-thiophen-3-ylacetonitrile (CID 57325265) is 2-hydroxyimino-2-thiophen-3-ylacetonitrile.
What is the SMILES notation for 2-hydroxyimino-2-thiophen-3-ylacetonitrile?
The canonical SMILES for 2-hydroxyimino-2-thiophen-3-ylacetonitrile is N#CC(=NO)c1ccsc1.
What is the InChIKey of 2-hydroxyimino-2-thiophen-3-ylacetonitrile?
The InChIKey is XLEHTGZAGLOLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2OS/c7-3-6(8-9)5-1-2-10-4-5/h1-2,4,9H.
What are the key properties of 2-hydroxyimino-2-thiophen-3-ylacetonitrile?
2-hydroxyimino-2-thiophen-3-ylacetonitrile has a molecular weight of 152.18 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyimino-2-thiophen-3-ylacetonitrile is sourced from PubChem (CID 57325265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).