2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioic acid

C9H17N2S2+ — CID 15400894

IUPAC2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioic acid
SMILESCN1CC[N+](C)=C1C(C)(C)C(=S)S
InChIInChI=1S/C9H16N2S2/c1-9(2,8(12)13)7-10(3)5-6-11(7)4/h5-6H2,1-4H3/p+1
InChIKeyWIVOREXUKTXGPI-UHFFFAOYSA-O
MW217.38 g/mol
LogP1.26
Rot. Bonds2

About 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioic acid

2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioic acid (PubChem CID 15400894) has the molecular formula C9H17N2S2+ and a molecular weight of 217.38 g/mol. Its IUPAC name is 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioic acid.

Molecular Properties

Compound Name2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioic acid
PubChem CID15400894
Molecular FormulaC9H17N2S2+
Molecular Weight217.38 g/mol
Exact Mass217.08
IUPAC Name2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioic acid
SMILESCN1CC[N+](C)=C1C(C)(C)C(=S)S
InChIInChI=1S/C9H16N2S2/c1-9(2,8(12)13)7-10(3)5-6-11(7)4/h5-6H2,1-4H3/p+1
InChIKeyWIVOREXUKTXGPI-UHFFFAOYSA-O
XLogP1.26
TPSA6.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioic acid?
The IUPAC name of 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioic acid (CID 15400894) is 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioic acid.
What is the SMILES notation for 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioic acid?
The canonical SMILES for 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioic acid is CN1CC[N+](C)=C1C(C)(C)C(=S)S.
What is the InChIKey of 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioic acid?
The InChIKey is WIVOREXUKTXGPI-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H16N2S2/c1-9(2,8(12)13)7-10(3)5-6-11(7)4/h5-6H2,1-4H3/p+1.
What are the key properties of 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioic acid?
2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioic acid has a molecular weight of 217.38 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioic acid is sourced from PubChem (CID 15400894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).