[chloro(phenylsulfanyl)methylidene]-dimethylazanium chloride

C9H11Cl2NS — CID 11424866

IUPAC[chloro(phenylsulfanyl)methylidene]-dimethylazanium chloride
SMILESC[N+](C)=C(Cl)Sc1ccccc1.[Cl-]
InChIInChI=1S/C9H11ClNS.ClH/c1-11(2)9(10)12-8-6-4-3-5-7-8;/h3-7H,1-2H3;1H/q+1;/p-1
InChIKeyLJQPCCABPDMFLV-UHFFFAOYSA-M
MW236.17 g/mol
LogP-0.35
Rot. Bonds1

About [chloro(phenylsulfanyl)methylidene]-dimethylazanium chloride

[chloro(phenylsulfanyl)methylidene]-dimethylazanium chloride (PubChem CID 11424866) has the molecular formula C9H11Cl2NS and a molecular weight of 236.17 g/mol. Its IUPAC name is [chloro(phenylsulfanyl)methylidene]-dimethylazanium chloride.

Molecular Properties

Compound Name[chloro(phenylsulfanyl)methylidene]-dimethylazanium chloride
PubChem CID11424866
Molecular FormulaC9H11Cl2NS
Molecular Weight236.17 g/mol
Exact Mass235.00
IUPAC Name[chloro(phenylsulfanyl)methylidene]-dimethylazanium chloride
SMILESC[N+](C)=C(Cl)Sc1ccccc1.[Cl-]
InChIInChI=1S/C9H11ClNS.ClH/c1-11(2)9(10)12-8-6-4-3-5-7-8;/h3-7H,1-2H3;1H/q+1;/p-1
InChIKeyLJQPCCABPDMFLV-UHFFFAOYSA-M
XLogP-0.35
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.17
LogP ≤ 5-0.35
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 [chloro(phenylsulfanyl)methylidene]-dimethylazanium chloride?
The IUPAC name of [chloro(phenylsulfanyl)methylidene]-dimethylazanium chloride (CID 11424866) is [chloro(phenylsulfanyl)methylidene]-dimethylazanium chloride.
What is the SMILES notation for [chloro(phenylsulfanyl)methylidene]-dimethylazanium chloride?
The canonical SMILES for [chloro(phenylsulfanyl)methylidene]-dimethylazanium chloride is C[N+](C)=C(Cl)Sc1ccccc1.[Cl-].
What is the InChIKey of [chloro(phenylsulfanyl)methylidene]-dimethylazanium chloride?
The InChIKey is LJQPCCABPDMFLV-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11ClNS.ClH/c1-11(2)9(10)12-8-6-4-3-5-7-8;/h3-7H,1-2H3;1H/q+1;/p-1.
What are the key properties of [chloro(phenylsulfanyl)methylidene]-dimethylazanium chloride?
[chloro(phenylsulfanyl)methylidene]-dimethylazanium chloride has a molecular weight of 236.17 g/mol, XLogP of -0.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro(phenylsulfanyl)methylidene]-dimethylazanium chloride is sourced from PubChem (CID 11424866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).