methyl 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioate

C10H19N2S2+ — CID 100934843

IUPACmethyl 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioate
SMILESCSC(=S)C(C)(C)C1=[N+](C)CCN1C
InChIInChI=1S/C10H19N2S2/c1-10(2,9(13)14-5)8-11(3)6-7-12(8)4/h6-7H2,1-5H3/q+1
InChIKeyQHUJBJBONIIDEO-UHFFFAOYSA-N
MW231.41 g/mol
LogP1.69
Rot. Bonds2

About methyl 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioate

methyl 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioate (PubChem CID 100934843) has the molecular formula C10H19N2S2+ and a molecular weight of 231.41 g/mol. Its IUPAC name is methyl 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioate.

Molecular Properties

Compound Namemethyl 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioate
PubChem CID100934843
Molecular FormulaC10H19N2S2+
Molecular Weight231.41 g/mol
Exact Mass231.10
IUPAC Namemethyl 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioate
SMILESCSC(=S)C(C)(C)C1=[N+](C)CCN1C
InChIInChI=1S/C10H19N2S2/c1-10(2,9(13)14-5)8-11(3)6-7-12(8)4/h6-7H2,1-5H3/q+1
InChIKeyQHUJBJBONIIDEO-UHFFFAOYSA-N
XLogP1.69
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.41
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioate?
The IUPAC name of methyl 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioate (CID 100934843) is methyl 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioate.
What is the SMILES notation for methyl 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioate?
The canonical SMILES for methyl 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioate is CSC(=S)C(C)(C)C1=[N+](C)CCN1C.
What is the InChIKey of methyl 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioate?
The InChIKey is QHUJBJBONIIDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N2S2/c1-10(2,9(13)14-5)8-11(3)6-7-12(8)4/h6-7H2,1-5H3/q+1.
What are the key properties of methyl 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioate?
methyl 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioate has a molecular weight of 231.41 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioate is sourced from PubChem (CID 100934843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).