[dimethylamino-[(2-ethenylphenyl)methylsulfanyl]methylidene]-dimethylazanium chloride

C14H21ClN2S — CID 21489826

IUPAC[dimethylamino-[(2-ethenylphenyl)methylsulfanyl]methylidene]-dimethylazanium chloride
SMILESC=Cc1ccccc1CSC(N(C)C)=[N+](C)C.[Cl-]
InChIInChI=1S/C14H21N2S.ClH/c1-6-12-9-7-8-10-13(12)11-17-14(15(2)3)16(4)5;/h6-10H,1,11H2,2-5H3;1H/q+1;/p-1
InChIKeyPWGCQVJSTLAEDB-UHFFFAOYSA-M
MW284.86 g/mol
LogP-0.24
Rot. Bonds3

About [dimethylamino-[(2-ethenylphenyl)methylsulfanyl]methylidene]-dimethylazanium chloride

[dimethylamino-[(2-ethenylphenyl)methylsulfanyl]methylidene]-dimethylazanium chloride (PubChem CID 21489826) has the molecular formula C14H21ClN2S and a molecular weight of 284.86 g/mol. Its IUPAC name is [dimethylamino-[(2-ethenylphenyl)methylsulfanyl]methylidene]-dimethylazanium chloride.

Molecular Properties

Compound Name[dimethylamino-[(2-ethenylphenyl)methylsulfanyl]methylidene]-dimethylazanium chloride
PubChem CID21489826
Molecular FormulaC14H21ClN2S
Molecular Weight284.86 g/mol
Exact Mass284.11
IUPAC Name[dimethylamino-[(2-ethenylphenyl)methylsulfanyl]methylidene]-dimethylazanium chloride
SMILESC=Cc1ccccc1CSC(N(C)C)=[N+](C)C.[Cl-]
InChIInChI=1S/C14H21N2S.ClH/c1-6-12-9-7-8-10-13(12)11-17-14(15(2)3)16(4)5;/h6-10H,1,11H2,2-5H3;1H/q+1;/p-1
InChIKeyPWGCQVJSTLAEDB-UHFFFAOYSA-M
XLogP-0.24
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.86
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [dimethylamino-[(2-ethenylphenyl)methylsulfanyl]methylidene]-dimethylazanium chloride?
The IUPAC name of [dimethylamino-[(2-ethenylphenyl)methylsulfanyl]methylidene]-dimethylazanium chloride (CID 21489826) is [dimethylamino-[(2-ethenylphenyl)methylsulfanyl]methylidene]-dimethylazanium chloride.
What is the SMILES notation for [dimethylamino-[(2-ethenylphenyl)methylsulfanyl]methylidene]-dimethylazanium chloride?
The canonical SMILES for [dimethylamino-[(2-ethenylphenyl)methylsulfanyl]methylidene]-dimethylazanium chloride is C=Cc1ccccc1CSC(N(C)C)=[N+](C)C.[Cl-].
What is the InChIKey of [dimethylamino-[(2-ethenylphenyl)methylsulfanyl]methylidene]-dimethylazanium chloride?
The InChIKey is PWGCQVJSTLAEDB-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H21N2S.ClH/c1-6-12-9-7-8-10-13(12)11-17-14(15(2)3)16(4)5;/h6-10H,1,11H2,2-5H3;1H/q+1;/p-1.
What are the key properties of [dimethylamino-[(2-ethenylphenyl)methylsulfanyl]methylidene]-dimethylazanium chloride?
[dimethylamino-[(2-ethenylphenyl)methylsulfanyl]methylidene]-dimethylazanium chloride has a molecular weight of 284.86 g/mol, XLogP of -0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethylamino-[(2-ethenylphenyl)methylsulfanyl]methylidene]-dimethylazanium chloride is sourced from PubChem (CID 21489826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).