2-[4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile

C14H9Cl2N3S2 — CID 53394969

IUPAC2-[4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile
SMILESN#CC(=C1SCC(c2ccc(Cl)cc2Cl)S1)n1ccnc1
InChIInChI=1S/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2
InChIKeyYTAOBBFIOAEMLL-UHFFFAOYSA-N
MW354.29 g/mol
LogP5.06
Rot. Bonds2

About 2-[4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile

2-[4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile (PubChem CID 53394969) has the molecular formula C14H9Cl2N3S2 and a molecular weight of 354.29 g/mol. Its IUPAC name is 2-[4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile.

Molecular Properties

Compound Name2-[4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile
PubChem CID53394969
Molecular FormulaC14H9Cl2N3S2
Molecular Weight354.29 g/mol
Exact Mass352.96
IUPAC Name2-[4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile
SMILESN#CC(=C1SCC(c2ccc(Cl)cc2Cl)S1)n1ccnc1
InChIInChI=1S/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2
InChIKeyYTAOBBFIOAEMLL-UHFFFAOYSA-N
XLogP5.06
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.29
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile?
The IUPAC name of 2-[4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile (CID 53394969) is 2-[4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile.
What is the SMILES notation for 2-[4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile?
The canonical SMILES for 2-[4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile is N#CC(=C1SCC(c2ccc(Cl)cc2Cl)S1)n1ccnc1.
What is the InChIKey of 2-[4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile?
The InChIKey is YTAOBBFIOAEMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2.
What are the key properties of 2-[4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile?
2-[4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile has a molecular weight of 354.29 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile is sourced from PubChem (CID 53394969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).