[[butan-2-yl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium

C9H21N2S+ — CID 87807824

IUPAC[[butan-2-yl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium
SMILESCCC(C)N(C)C(SC)=[N+](C)C
InChIInChI=1S/C9H21N2S/c1-7-8(2)11(5)9(12-6)10(3)4/h8H,7H2,1-6H3/q+1
InChIKeyOWDUZJFFQLCUIP-UHFFFAOYSA-N
MW189.35 g/mol
LogP1.71
Rot. Bonds2

About [[butan-2-yl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium

[[butan-2-yl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium (PubChem CID 87807824) has the molecular formula C9H21N2S+ and a molecular weight of 189.35 g/mol. Its IUPAC name is [[butan-2-yl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium.

Molecular Properties

Compound Name[[butan-2-yl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium
PubChem CID87807824
Molecular FormulaC9H21N2S+
Molecular Weight189.35 g/mol
Exact Mass189.14
IUPAC Name[[butan-2-yl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium
SMILESCCC(C)N(C)C(SC)=[N+](C)C
InChIInChI=1S/C9H21N2S/c1-7-8(2)11(5)9(12-6)10(3)4/h8H,7H2,1-6H3/q+1
InChIKeyOWDUZJFFQLCUIP-UHFFFAOYSA-N
XLogP1.71
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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': '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 [[butan-2-yl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium?
The IUPAC name of [[butan-2-yl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium (CID 87807824) is [[butan-2-yl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium.
What is the SMILES notation for [[butan-2-yl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium?
The canonical SMILES for [[butan-2-yl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium is CCC(C)N(C)C(SC)=[N+](C)C.
What is the InChIKey of [[butan-2-yl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium?
The InChIKey is OWDUZJFFQLCUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N2S/c1-7-8(2)11(5)9(12-6)10(3)4/h8H,7H2,1-6H3/q+1.
What are the key properties of [[butan-2-yl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium?
[[butan-2-yl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium has a molecular weight of 189.35 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [[butan-2-yl(methyl)amino]-methylsulfanylmethylidene]-dimethylazanium is sourced from PubChem (CID 87807824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).