methyl 3-methylimidazol-3-ium-1-carbodithioate iodide

C6H9IN2S2 — CID 10924556

IUPACmethyl 3-methylimidazol-3-ium-1-carbodithioate iodide
SMILESCSC(=S)n1cc[n+](C)c1.[I-]
InChIInChI=1S/C6H9N2S2.HI/c1-7-3-4-8(5-7)6(9)10-2;/h3-5H,1-2H3;1H/q+1;/p-1
InChIKeyWODRHLDYGNXJHT-UHFFFAOYSA-M
MW300.19 g/mol
LogP-2.19
Rot. Bonds

About methyl 3-methylimidazol-3-ium-1-carbodithioate iodide

methyl 3-methylimidazol-3-ium-1-carbodithioate iodide (PubChem CID 10924556) has the molecular formula C6H9IN2S2 and a molecular weight of 300.19 g/mol. Its IUPAC name is methyl 3-methylimidazol-3-ium-1-carbodithioate iodide.

Molecular Properties

Compound Namemethyl 3-methylimidazol-3-ium-1-carbodithioate iodide
PubChem CID10924556
Molecular FormulaC6H9IN2S2
Molecular Weight300.19 g/mol
Exact Mass299.93
IUPAC Namemethyl 3-methylimidazol-3-ium-1-carbodithioate iodide
SMILESCSC(=S)n1cc[n+](C)c1.[I-]
InChIInChI=1S/C6H9N2S2.HI/c1-7-3-4-8(5-7)6(9)10-2;/h3-5H,1-2H3;1H/q+1;/p-1
InChIKeyWODRHLDYGNXJHT-UHFFFAOYSA-M
XLogP-2.19
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 5-2.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Methylimidazole
CID 1390
1,2-Dimethylimidazole
CID 15617
1-Vinylimidazole
CID 66171
1-Ethyl-3-methylimidazolium chloride
CID 2734160
n-Propylimidazole
CID 118785
1-Ethyl-3-methylimidazolium iodide
CID 11075478
1-Methyl-3-propylimidazolium Iodide
CID 12971008
1,3-Dimethylimidazolium Iodide
CID 20334
1-Ethyl-1H-imidazole
CID 81540
1-Methyl-1H-imidazol-2-amine
CID 566321
1H-Imidazole, 1-ethenyl-2-methyl-
CID 76109
1-Ethyl-3-methylimidazolium thiocyanate
CID 16211115

Frequently Asked Questions

What is the IUPAC name of methyl 3-methylimidazol-3-ium-1-carbodithioate iodide?
The IUPAC name of methyl 3-methylimidazol-3-ium-1-carbodithioate iodide (CID 10924556) is methyl 3-methylimidazol-3-ium-1-carbodithioate iodide.
What is the SMILES notation for methyl 3-methylimidazol-3-ium-1-carbodithioate iodide?
The canonical SMILES for methyl 3-methylimidazol-3-ium-1-carbodithioate iodide is CSC(=S)n1cc[n+](C)c1.[I-].
What is the InChIKey of methyl 3-methylimidazol-3-ium-1-carbodithioate iodide?
The InChIKey is WODRHLDYGNXJHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H9N2S2.HI/c1-7-3-4-8(5-7)6(9)10-2;/h3-5H,1-2H3;1H/q+1;/p-1.
What are the key properties of methyl 3-methylimidazol-3-ium-1-carbodithioate iodide?
methyl 3-methylimidazol-3-ium-1-carbodithioate iodide has a molecular weight of 300.19 g/mol, XLogP of -2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylimidazol-3-ium-1-carbodithioate iodide is sourced from PubChem (CID 10924556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).