[dimethyl(2-methylprop-2-enyl)azaniumyl]methanedithioate

C7H13NS2 — CID 21163228

IUPAC[dimethyl(2-methylprop-2-enyl)azaniumyl]methanedithioate
SMILESC=C(C)C[N+](C)(C)C(=S)[S-]
InChIInChI=1S/C7H13NS2/c1-6(2)5-8(3,4)7(9)10/h1,5H2,2-4H3
InChIKeyJJYACZZFXZEYLQ-UHFFFAOYSA-N
MW175.32 g/mol
LogP1.47
Rot. Bonds2

About [dimethyl(2-methylprop-2-enyl)azaniumyl]methanedithioate

[dimethyl(2-methylprop-2-enyl)azaniumyl]methanedithioate (PubChem CID 21163228) has the molecular formula C7H13NS2 and a molecular weight of 175.32 g/mol. Its IUPAC name is [dimethyl(2-methylprop-2-enyl)azaniumyl]methanedithioate.

Molecular Properties

Compound Name[dimethyl(2-methylprop-2-enyl)azaniumyl]methanedithioate
PubChem CID21163228
Molecular FormulaC7H13NS2
Molecular Weight175.32 g/mol
Exact Mass175.05
IUPAC Name[dimethyl(2-methylprop-2-enyl)azaniumyl]methanedithioate
SMILESC=C(C)C[N+](C)(C)C(=S)[S-]
InChIInChI=1S/C7H13NS2/c1-6(2)5-8(3,4)7(9)10/h1,5H2,2-4H3
InChIKeyJJYACZZFXZEYLQ-UHFFFAOYSA-N
XLogP1.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.32
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [dimethyl(2-methylprop-2-enyl)azaniumyl]methanedithioate?
The IUPAC name of [dimethyl(2-methylprop-2-enyl)azaniumyl]methanedithioate (CID 21163228) is [dimethyl(2-methylprop-2-enyl)azaniumyl]methanedithioate.
What is the SMILES notation for [dimethyl(2-methylprop-2-enyl)azaniumyl]methanedithioate?
The canonical SMILES for [dimethyl(2-methylprop-2-enyl)azaniumyl]methanedithioate is C=C(C)C[N+](C)(C)C(=S)[S-].
What is the InChIKey of [dimethyl(2-methylprop-2-enyl)azaniumyl]methanedithioate?
The InChIKey is JJYACZZFXZEYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NS2/c1-6(2)5-8(3,4)7(9)10/h1,5H2,2-4H3.
What are the key properties of [dimethyl(2-methylprop-2-enyl)azaniumyl]methanedithioate?
[dimethyl(2-methylprop-2-enyl)azaniumyl]methanedithioate has a molecular weight of 175.32 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethyl(2-methylprop-2-enyl)azaniumyl]methanedithioate is sourced from PubChem (CID 21163228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).