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

C13H11NOS2 — CID 570239

IUPAC2-(1,3-dithian-2-ylidene)-3-oxo-3-phenylpropanenitrile
SMILESN#CC(C(=O)c1ccccc1)=C1SCCCS1
InChIInChI=1S/C13H11NOS2/c14-9-11(13-16-7-4-8-17-13)12(15)10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2
InChIKeyAFSSAHOZKULCBJ-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.47
Rot. Bonds2

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

2-(1,3-dithian-2-ylidene)-3-oxo-3-phenylpropanenitrile (PubChem CID 570239) has the molecular formula C13H11NOS2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-(1,3-dithian-2-ylidene)-3-oxo-3-phenylpropanenitrile.

Molecular Properties

Compound Name2-(1,3-dithian-2-ylidene)-3-oxo-3-phenylpropanenitrile
PubChem CID570239
Molecular FormulaC13H11NOS2
Molecular Weight261.37 g/mol
Exact Mass261.03
IUPAC Name2-(1,3-dithian-2-ylidene)-3-oxo-3-phenylpropanenitrile
SMILESN#CC(C(=O)c1ccccc1)=C1SCCCS1
InChIInChI=1S/C13H11NOS2/c14-9-11(13-16-7-4-8-17-13)12(15)10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2
InChIKeyAFSSAHOZKULCBJ-UHFFFAOYSA-N
XLogP3.47
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.47
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-dithian-2-ylidene)-3-oxo-3-phenylpropanenitrile?
The IUPAC name of 2-(1,3-dithian-2-ylidene)-3-oxo-3-phenylpropanenitrile (CID 570239) is 2-(1,3-dithian-2-ylidene)-3-oxo-3-phenylpropanenitrile.
What is the SMILES notation for 2-(1,3-dithian-2-ylidene)-3-oxo-3-phenylpropanenitrile?
The canonical SMILES for 2-(1,3-dithian-2-ylidene)-3-oxo-3-phenylpropanenitrile is N#CC(C(=O)c1ccccc1)=C1SCCCS1.
What is the InChIKey of 2-(1,3-dithian-2-ylidene)-3-oxo-3-phenylpropanenitrile?
The InChIKey is AFSSAHOZKULCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NOS2/c14-9-11(13-16-7-4-8-17-13)12(15)10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2.
What are the key properties of 2-(1,3-dithian-2-ylidene)-3-oxo-3-phenylpropanenitrile?
2-(1,3-dithian-2-ylidene)-3-oxo-3-phenylpropanenitrile has a molecular weight of 261.37 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dithian-2-ylidene)-3-oxo-3-phenylpropanenitrile is sourced from PubChem (CID 570239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).