2-(1,3-dithiolan-2-ylidene)-3-oxo-3-phenylpropanenitrile

C12H9NOS2 — CID 2819128

IUPAC2-(1,3-dithiolan-2-ylidene)-3-oxo-3-phenylpropanenitrile
SMILESN#CC(C(=O)c1ccccc1)=C1SCCS1
InChIInChI=1S/C12H9NOS2/c13-8-10(12-15-6-7-16-12)11(14)9-4-2-1-3-5-9/h1-5H,6-7H2
InChIKeyLQUWOBOEBIMLML-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.08
Rot. Bonds2

About 2-(1,3-dithiolan-2-ylidene)-3-oxo-3-phenylpropanenitrile

2-(1,3-dithiolan-2-ylidene)-3-oxo-3-phenylpropanenitrile (PubChem CID 2819128) has the molecular formula C12H9NOS2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-(1,3-dithiolan-2-ylidene)-3-oxo-3-phenylpropanenitrile.

Molecular Properties

Compound Name2-(1,3-dithiolan-2-ylidene)-3-oxo-3-phenylpropanenitrile
PubChem CID2819128
Molecular FormulaC12H9NOS2
Molecular Weight247.34 g/mol
Exact Mass247.01
IUPAC Name2-(1,3-dithiolan-2-ylidene)-3-oxo-3-phenylpropanenitrile
SMILESN#CC(C(=O)c1ccccc1)=C1SCCS1
InChIInChI=1S/C12H9NOS2/c13-8-10(12-15-6-7-16-12)11(14)9-4-2-1-3-5-9/h1-5H,6-7H2
InChIKeyLQUWOBOEBIMLML-UHFFFAOYSA-N
XLogP3.08
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dithiolan-2-ylidene)-3-oxo-3-phenylpropanenitrile?
The IUPAC name of 2-(1,3-dithiolan-2-ylidene)-3-oxo-3-phenylpropanenitrile (CID 2819128) is 2-(1,3-dithiolan-2-ylidene)-3-oxo-3-phenylpropanenitrile.
What is the SMILES notation for 2-(1,3-dithiolan-2-ylidene)-3-oxo-3-phenylpropanenitrile?
The canonical SMILES for 2-(1,3-dithiolan-2-ylidene)-3-oxo-3-phenylpropanenitrile is N#CC(C(=O)c1ccccc1)=C1SCCS1.
What is the InChIKey of 2-(1,3-dithiolan-2-ylidene)-3-oxo-3-phenylpropanenitrile?
The InChIKey is LQUWOBOEBIMLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NOS2/c13-8-10(12-15-6-7-16-12)11(14)9-4-2-1-3-5-9/h1-5H,6-7H2.
What are the key properties of 2-(1,3-dithiolan-2-ylidene)-3-oxo-3-phenylpropanenitrile?
2-(1,3-dithiolan-2-ylidene)-3-oxo-3-phenylpropanenitrile has a molecular weight of 247.34 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dithiolan-2-ylidene)-3-oxo-3-phenylpropanenitrile is sourced from PubChem (CID 2819128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).