[4-(4-chlorophenyl)-1,3-dithiol-2-ylidene]-diethylazanium

C13H15ClNS2+ — CID 3092493

IUPAC[4-(4-chlorophenyl)-1,3-dithiol-2-ylidene]-diethylazanium
SMILESCC[N+](CC)=c1scc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C13H15ClNS2/c1-3-15(4-2)13-16-9-12(17-13)10-5-7-11(14)8-6-10/h5-9H,3-4H2,1-2H3/q+1
InChIKeyVIJUMKKLYBNBHK-UHFFFAOYSA-N
MW284.86 g/mol
LogP3.94
Rot. Bonds3

About [4-(4-chlorophenyl)-1,3-dithiol-2-ylidene]-diethylazanium

[4-(4-chlorophenyl)-1,3-dithiol-2-ylidene]-diethylazanium (PubChem CID 3092493) has the molecular formula C13H15ClNS2+ and a molecular weight of 284.86 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-1,3-dithiol-2-ylidene]-diethylazanium.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-1,3-dithiol-2-ylidene]-diethylazanium
PubChem CID3092493
Molecular FormulaC13H15ClNS2+
Molecular Weight284.86 g/mol
Exact Mass284.03
IUPAC Name[4-(4-chlorophenyl)-1,3-dithiol-2-ylidene]-diethylazanium
SMILESCC[N+](CC)=c1scc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C13H15ClNS2/c1-3-15(4-2)13-16-9-12(17-13)10-5-7-11(14)8-6-10/h5-9H,3-4H2,1-2H3/q+1
InChIKeyVIJUMKKLYBNBHK-UHFFFAOYSA-N
XLogP3.94
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.86
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-1,3-dithiol-2-ylidene]-diethylazanium?
The IUPAC name of [4-(4-chlorophenyl)-1,3-dithiol-2-ylidene]-diethylazanium (CID 3092493) is [4-(4-chlorophenyl)-1,3-dithiol-2-ylidene]-diethylazanium.
What is the SMILES notation for [4-(4-chlorophenyl)-1,3-dithiol-2-ylidene]-diethylazanium?
The canonical SMILES for [4-(4-chlorophenyl)-1,3-dithiol-2-ylidene]-diethylazanium is CC[N+](CC)=c1scc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of [4-(4-chlorophenyl)-1,3-dithiol-2-ylidene]-diethylazanium?
The InChIKey is VIJUMKKLYBNBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClNS2/c1-3-15(4-2)13-16-9-12(17-13)10-5-7-11(14)8-6-10/h5-9H,3-4H2,1-2H3/q+1.
What are the key properties of [4-(4-chlorophenyl)-1,3-dithiol-2-ylidene]-diethylazanium?
[4-(4-chlorophenyl)-1,3-dithiol-2-ylidene]-diethylazanium has a molecular weight of 284.86 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)-1,3-dithiol-2-ylidene]-diethylazanium is sourced from PubChem (CID 3092493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).