2-prop-2-enoxy-2-thiophen-2-ylacetonitrile oxide

C9H9NO2S — CID 100949911

IUPAC2-prop-2-enoxy-2-thiophen-2-ylacetonitrile oxide
SMILESC=CCOC(C#[N+][O-])c1cccs1
InChIInChI=1S/C9H9NO2S/c1-2-5-12-8(7-10-11)9-4-3-6-13-9/h2-4,6,8H,1,5H2
InChIKeyWADQBIMWLKDKOL-UHFFFAOYSA-N
MW195.24 g/mol
LogP2.82
Rot. Bonds4

About 2-prop-2-enoxy-2-thiophen-2-ylacetonitrile oxide

2-prop-2-enoxy-2-thiophen-2-ylacetonitrile oxide (PubChem CID 100949911) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 2-prop-2-enoxy-2-thiophen-2-ylacetonitrile oxide.

Molecular Properties

Compound Name2-prop-2-enoxy-2-thiophen-2-ylacetonitrile oxide
PubChem CID100949911
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name2-prop-2-enoxy-2-thiophen-2-ylacetonitrile oxide
SMILESC=CCOC(C#[N+][O-])c1cccs1
InChIInChI=1S/C9H9NO2S/c1-2-5-12-8(7-10-11)9-4-3-6-13-9/h2-4,6,8H,1,5H2
InChIKeyWADQBIMWLKDKOL-UHFFFAOYSA-N
XLogP2.82
TPSA36.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-prop-2-enylsulfanyl-2-thiophen-2-ylacetonitrile oxide
CID 100949880
N-hydroxy-2-prop-2-enoxy-2-thiophen-2-ylethanimine oxide
CID 177386702
2-[1-(2-bromoprop-2-enoxy)but-3-enyl]thiophene
CID 102413478
2-pent-4-yn-2-ylthiophene
CID 83934777
prop-2-enyl (2S)-2-(thiophene-2-carbonylamino)propanoate
CID 97003904
2-[(1R)-1-[(1R)-1-thiophen-2-ylprop-2-enyl]sulfanylprop-2-enyl]thiophene
CID 141305059
1-amino-1-thiophen-2-ylpent-4-en-2-one
CID 116601434
N-[(4-prop-2-enoxyphenyl)methyl]-1-thiophen-2-ylethanamine
CID 43182769
prop-2-enyl(thiophen-2-yl)stannane
CID 89406172
N-(1-thiophen-2-ylbut-3-enyl)pent-4-en-2-amine
CID 102574543
2-propan-2-ylthiophene
CID 178128598
(1R,2S)-2-methyl-1-thiophen-2-ylbut-3-en-1-ol
CID 11651207

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoxy-2-thiophen-2-ylacetonitrile oxide?
The IUPAC name of 2-prop-2-enoxy-2-thiophen-2-ylacetonitrile oxide (CID 100949911) is 2-prop-2-enoxy-2-thiophen-2-ylacetonitrile oxide.
What is the SMILES notation for 2-prop-2-enoxy-2-thiophen-2-ylacetonitrile oxide?
The canonical SMILES for 2-prop-2-enoxy-2-thiophen-2-ylacetonitrile oxide is C=CCOC(C#[N+][O-])c1cccs1.
What is the InChIKey of 2-prop-2-enoxy-2-thiophen-2-ylacetonitrile oxide?
The InChIKey is WADQBIMWLKDKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c1-2-5-12-8(7-10-11)9-4-3-6-13-9/h2-4,6,8H,1,5H2.
What are the key properties of 2-prop-2-enoxy-2-thiophen-2-ylacetonitrile oxide?
2-prop-2-enoxy-2-thiophen-2-ylacetonitrile oxide has a molecular weight of 195.24 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoxy-2-thiophen-2-ylacetonitrile oxide is sourced from PubChem (CID 100949911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).