[butylsulfanyl(dimethylamino)methylidene]-dimethylazanium

C9H21N2S+ — CID 87470770

IUPAC[butylsulfanyl(dimethylamino)methylidene]-dimethylazanium
SMILESCCCCSC(N(C)C)=[N+](C)C
InChIInChI=1S/C9H21N2S/c1-6-7-8-12-9(10(2)3)11(4)5/h6-8H2,1-5H3/q+1
InChIKeyAOVYTNGTMAHEQA-UHFFFAOYSA-N
MW189.35 g/mol
LogP1.71
Rot. Bonds3

About [butylsulfanyl(dimethylamino)methylidene]-dimethylazanium

[butylsulfanyl(dimethylamino)methylidene]-dimethylazanium (PubChem CID 87470770) has the molecular formula C9H21N2S+ and a molecular weight of 189.35 g/mol. Its IUPAC name is [butylsulfanyl(dimethylamino)methylidene]-dimethylazanium.

Molecular Properties

Compound Name[butylsulfanyl(dimethylamino)methylidene]-dimethylazanium
PubChem CID87470770
Molecular FormulaC9H21N2S+
Molecular Weight189.35 g/mol
Exact Mass189.14
IUPAC Name[butylsulfanyl(dimethylamino)methylidene]-dimethylazanium
SMILESCCCCSC(N(C)C)=[N+](C)C
InChIInChI=1S/C9H21N2S/c1-6-7-8-12-9(10(2)3)11(4)5/h6-8H2,1-5H3/q+1
InChIKeyAOVYTNGTMAHEQA-UHFFFAOYSA-N
XLogP1.71
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.35
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [butylsulfanyl(dimethylamino)methylidene]-dimethylazanium?
The IUPAC name of [butylsulfanyl(dimethylamino)methylidene]-dimethylazanium (CID 87470770) is [butylsulfanyl(dimethylamino)methylidene]-dimethylazanium.
What is the SMILES notation for [butylsulfanyl(dimethylamino)methylidene]-dimethylazanium?
The canonical SMILES for [butylsulfanyl(dimethylamino)methylidene]-dimethylazanium is CCCCSC(N(C)C)=[N+](C)C.
What is the InChIKey of [butylsulfanyl(dimethylamino)methylidene]-dimethylazanium?
The InChIKey is AOVYTNGTMAHEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N2S/c1-6-7-8-12-9(10(2)3)11(4)5/h6-8H2,1-5H3/q+1.
What are the key properties of [butylsulfanyl(dimethylamino)methylidene]-dimethylazanium?
[butylsulfanyl(dimethylamino)methylidene]-dimethylazanium has a molecular weight of 189.35 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [butylsulfanyl(dimethylamino)methylidene]-dimethylazanium is sourced from PubChem (CID 87470770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).