1-methyl-2-methylsulfanylimidazole-4-carbaldehyde

C6H8N2OS — CID 21097244

IUPAC1-methyl-2-methylsulfanylimidazole-4-carbaldehyde
SMILESCSc1nc(C=O)cn1C
InChIInChI=1S/C6H8N2OS/c1-8-3-5(4-9)7-6(8)10-2/h3-4H,1-2H3
InChIKeyBAKUMPJETCOHIU-UHFFFAOYSA-N
MW156.21 g/mol
LogP0.95
Rot. Bonds2

About 1-methyl-2-methylsulfanylimidazole-4-carbaldehyde

1-methyl-2-methylsulfanylimidazole-4-carbaldehyde (PubChem CID 21097244) has the molecular formula C6H8N2OS and a molecular weight of 156.21 g/mol. Its IUPAC name is 1-methyl-2-methylsulfanylimidazole-4-carbaldehyde.

Molecular Properties

Compound Name1-methyl-2-methylsulfanylimidazole-4-carbaldehyde
PubChem CID21097244
Molecular FormulaC6H8N2OS
Molecular Weight156.21 g/mol
Exact Mass156.04
IUPAC Name1-methyl-2-methylsulfanylimidazole-4-carbaldehyde
SMILESCSc1nc(C=O)cn1C
InChIInChI=1S/C6H8N2OS/c1-8-3-5(4-9)7-6(8)10-2/h3-4H,1-2H3
InChIKeyBAKUMPJETCOHIU-UHFFFAOYSA-N
XLogP0.95
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.21
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-1H-imidazole-5-carbaldehyde
CID 573592
1-Methyl-2-nitro-1H-imidazole-5-carboxaldehyde
CID 100390
1,2-dimethyl-1H-imidazole-5-carbaldehyde
CID 3159610
1-Methyl-1H-imidazole-4-carbaldehyde
CID 573419
1-Methyl-2-(propan-2-yl)-1H-imidazole-5-carbaldehyde
CID 17956783
1-propyl-1H-imidazole-5-carbaldehyde
CID 10240870
4-Formyl-N,N-dimethyl-1H-imidazole-1-sulfonamide
CID 10397966
1-methyl-2-(methylthio)-1H-imidazole-5-carbaldehyde
CID 638695
1-ethyl-1H-imidazole-5-carbaldehyde
CID 3159672
2-bromo-1-methyl-1H-imidazole-5-carbaldehyde
CID 12742277
1-Ethyl-1H-imidazole-4-carbaldehyde
CID 13509872
1-(propan-2-yl)-1H-imidazole-4-carbaldehyde
CID 15339512

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-methylsulfanylimidazole-4-carbaldehyde?
The IUPAC name of 1-methyl-2-methylsulfanylimidazole-4-carbaldehyde (CID 21097244) is 1-methyl-2-methylsulfanylimidazole-4-carbaldehyde.
What is the SMILES notation for 1-methyl-2-methylsulfanylimidazole-4-carbaldehyde?
The canonical SMILES for 1-methyl-2-methylsulfanylimidazole-4-carbaldehyde is CSc1nc(C=O)cn1C.
What is the InChIKey of 1-methyl-2-methylsulfanylimidazole-4-carbaldehyde?
The InChIKey is BAKUMPJETCOHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2OS/c1-8-3-5(4-9)7-6(8)10-2/h3-4H,1-2H3.
What are the key properties of 1-methyl-2-methylsulfanylimidazole-4-carbaldehyde?
1-methyl-2-methylsulfanylimidazole-4-carbaldehyde has a molecular weight of 156.21 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-methylsulfanylimidazole-4-carbaldehyde is sourced from PubChem (CID 21097244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).