2-prop-2-enylsulfanyl-2-thiophen-2-ylacetonitrile oxide

C9H9NOS2 — CID 100949880

IUPAC2-prop-2-enylsulfanyl-2-thiophen-2-ylacetonitrile oxide
SMILESC=CCSC(C#[N+][O-])c1cccs1
InChIInChI=1S/C9H9NOS2/c1-2-5-12-9(7-10-11)8-4-3-6-13-8/h2-4,6,9H,1,5H2
InChIKeyWHFVODHOAZRLSI-UHFFFAOYSA-N
MW211.31 g/mol
LogP3.54
Rot. Bonds4

About 2-prop-2-enylsulfanyl-2-thiophen-2-ylacetonitrile oxide

2-prop-2-enylsulfanyl-2-thiophen-2-ylacetonitrile oxide (PubChem CID 100949880) has the molecular formula C9H9NOS2 and a molecular weight of 211.31 g/mol. Its IUPAC name is 2-prop-2-enylsulfanyl-2-thiophen-2-ylacetonitrile oxide.

Molecular Properties

Compound Name2-prop-2-enylsulfanyl-2-thiophen-2-ylacetonitrile oxide
PubChem CID100949880
Molecular FormulaC9H9NOS2
Molecular Weight211.31 g/mol
Exact Mass211.01
IUPAC Name2-prop-2-enylsulfanyl-2-thiophen-2-ylacetonitrile oxide
SMILESC=CCSC(C#[N+][O-])c1cccs1
InChIInChI=1S/C9H9NOS2/c1-2-5-12-9(7-10-11)8-4-3-6-13-8/h2-4,6,9H,1,5H2
InChIKeyWHFVODHOAZRLSI-UHFFFAOYSA-N
XLogP3.54
TPSA27.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 53.54
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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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enylsulfanyl-2-thiophen-2-ylacetonitrile oxide?
The IUPAC name of 2-prop-2-enylsulfanyl-2-thiophen-2-ylacetonitrile oxide (CID 100949880) is 2-prop-2-enylsulfanyl-2-thiophen-2-ylacetonitrile oxide.
What is the SMILES notation for 2-prop-2-enylsulfanyl-2-thiophen-2-ylacetonitrile oxide?
The canonical SMILES for 2-prop-2-enylsulfanyl-2-thiophen-2-ylacetonitrile oxide is C=CCSC(C#[N+][O-])c1cccs1.
What is the InChIKey of 2-prop-2-enylsulfanyl-2-thiophen-2-ylacetonitrile oxide?
The InChIKey is WHFVODHOAZRLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS2/c1-2-5-12-9(7-10-11)8-4-3-6-13-8/h2-4,6,9H,1,5H2.
What are the key properties of 2-prop-2-enylsulfanyl-2-thiophen-2-ylacetonitrile oxide?
2-prop-2-enylsulfanyl-2-thiophen-2-ylacetonitrile oxide has a molecular weight of 211.31 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylsulfanyl-2-thiophen-2-ylacetonitrile oxide is sourced from PubChem (CID 100949880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).