4-methyl-1-[2-(tritiomethylsulfanyl)ethoxymethyl]imidazole

C8H14N2OS — CID 58665121

IUPAC4-methyl-1-[2-(tritiomethylsulfanyl)ethoxymethyl]imidazole
SMILES[3H]CSCCOCn1cnc(C)c1
InChIInChI=1S/C8H14N2OS/c1-8-5-10(6-9-8)7-11-3-4-12-2/h5-6H,3-4,7H2,1-2H3/i2T
InChIKeyMHCXLMUPMRBDIX-FUPOQFPWSA-N
MW188.29 g/mol
LogP1.53
Rot. Bonds6

About 4-methyl-1-[2-(tritiomethylsulfanyl)ethoxymethyl]imidazole

4-methyl-1-[2-(tritiomethylsulfanyl)ethoxymethyl]imidazole (PubChem CID 58665121) has the molecular formula C8H14N2OS and a molecular weight of 188.29 g/mol. Its IUPAC name is 4-methyl-1-[2-(tritiomethylsulfanyl)ethoxymethyl]imidazole.

Molecular Properties

Compound Name4-methyl-1-[2-(tritiomethylsulfanyl)ethoxymethyl]imidazole
PubChem CID58665121
Molecular FormulaC8H14N2OS
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name4-methyl-1-[2-(tritiomethylsulfanyl)ethoxymethyl]imidazole
SMILES[3H]CSCCOCn1cnc(C)c1
InChIInChI=1S/C8H14N2OS/c1-8-5-10(6-9-8)7-11-3-4-12-2/h5-6H,3-4,7H2,1-2H3/i2T
InChIKeyMHCXLMUPMRBDIX-FUPOQFPWSA-N
XLogP1.53
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-(tritiomethylsulfanyl)ethoxymethyl]imidazole?
The IUPAC name of 4-methyl-1-[2-(tritiomethylsulfanyl)ethoxymethyl]imidazole (CID 58665121) is 4-methyl-1-[2-(tritiomethylsulfanyl)ethoxymethyl]imidazole.
What is the SMILES notation for 4-methyl-1-[2-(tritiomethylsulfanyl)ethoxymethyl]imidazole?
The canonical SMILES for 4-methyl-1-[2-(tritiomethylsulfanyl)ethoxymethyl]imidazole is [3H]CSCCOCn1cnc(C)c1.
What is the InChIKey of 4-methyl-1-[2-(tritiomethylsulfanyl)ethoxymethyl]imidazole?
The InChIKey is MHCXLMUPMRBDIX-FUPOQFPWSA-N. The full InChI is InChI=1S/C8H14N2OS/c1-8-5-10(6-9-8)7-11-3-4-12-2/h5-6H,3-4,7H2,1-2H3/i2T.
What are the key properties of 4-methyl-1-[2-(tritiomethylsulfanyl)ethoxymethyl]imidazole?
4-methyl-1-[2-(tritiomethylsulfanyl)ethoxymethyl]imidazole has a molecular weight of 188.29 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-(tritiomethylsulfanyl)ethoxymethyl]imidazole is sourced from PubChem (CID 58665121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).