2-hydroxy-2-thiophen-2-ylacetonitrile

C6H5NOS — CID 11469116

IUPAC2-hydroxy-2-thiophen-2-ylacetonitrile
SMILESN#CC(O)c1cccs1
InChIInChI=1S/C6H5NOS/c7-4-5(8)6-2-1-3-9-6/h1-3,5,8H
InChIKeyMDOLBFYWOIYESI-UHFFFAOYSA-N
MW139.18 g/mol
LogP1.31
Rot. Bonds1

About 2-hydroxy-2-thiophen-2-ylacetonitrile

2-hydroxy-2-thiophen-2-ylacetonitrile (PubChem CID 11469116) has the molecular formula C6H5NOS and a molecular weight of 139.18 g/mol. Its IUPAC name is 2-hydroxy-2-thiophen-2-ylacetonitrile.

Molecular Properties

Compound Name2-hydroxy-2-thiophen-2-ylacetonitrile
PubChem CID11469116
Molecular FormulaC6H5NOS
Molecular Weight139.18 g/mol
Exact Mass139.01
IUPAC Name2-hydroxy-2-thiophen-2-ylacetonitrile
SMILESN#CC(O)c1cccs1
InChIInChI=1S/C6H5NOS/c7-4-5(8)6-2-1-3-9-6/h1-3,5,8H
InChIKeyMDOLBFYWOIYESI-UHFFFAOYSA-N
XLogP1.31
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.18
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-thiophen-2-ylacetonitrile?
The IUPAC name of 2-hydroxy-2-thiophen-2-ylacetonitrile (CID 11469116) is 2-hydroxy-2-thiophen-2-ylacetonitrile.
What is the SMILES notation for 2-hydroxy-2-thiophen-2-ylacetonitrile?
The canonical SMILES for 2-hydroxy-2-thiophen-2-ylacetonitrile is N#CC(O)c1cccs1.
What is the InChIKey of 2-hydroxy-2-thiophen-2-ylacetonitrile?
The InChIKey is MDOLBFYWOIYESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NOS/c7-4-5(8)6-2-1-3-9-6/h1-3,5,8H.
What are the key properties of 2-hydroxy-2-thiophen-2-ylacetonitrile?
2-hydroxy-2-thiophen-2-ylacetonitrile has a molecular weight of 139.18 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-thiophen-2-ylacetonitrile is sourced from PubChem (CID 11469116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).