1,3-dimethyl-2-methylsulfanyl-2H-imidazole-4-carbaldehyde

C7H12N2OS — CID 89187020

IUPAC1,3-dimethyl-2-methylsulfanyl-2H-imidazole-4-carbaldehyde
SMILESCSC1N(C)C=C(C=O)N1C
InChIInChI=1S/C7H12N2OS/c1-8-4-6(5-10)9(2)7(8)11-3/h4-5,7H,1-3H3
InChIKeyCAUVHEYOHFXTAA-UHFFFAOYSA-N
MW172.25 g/mol
LogP0.55
Rot. Bonds2

About 1,3-dimethyl-2-methylsulfanyl-2H-imidazole-4-carbaldehyde

1,3-dimethyl-2-methylsulfanyl-2H-imidazole-4-carbaldehyde (PubChem CID 89187020) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is 1,3-dimethyl-2-methylsulfanyl-2H-imidazole-4-carbaldehyde.

Molecular Properties

Compound Name1,3-dimethyl-2-methylsulfanyl-2H-imidazole-4-carbaldehyde
PubChem CID89187020
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name1,3-dimethyl-2-methylsulfanyl-2H-imidazole-4-carbaldehyde
SMILESCSC1N(C)C=C(C=O)N1C
InChIInChI=1S/C7H12N2OS/c1-8-4-6(5-10)9(2)7(8)11-3/h4-5,7H,1-3H3
InChIKeyCAUVHEYOHFXTAA-UHFFFAOYSA-N
XLogP0.55
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-methylsulfanyl-2H-imidazole-4-carbaldehyde?
The IUPAC name of 1,3-dimethyl-2-methylsulfanyl-2H-imidazole-4-carbaldehyde (CID 89187020) is 1,3-dimethyl-2-methylsulfanyl-2H-imidazole-4-carbaldehyde.
What is the SMILES notation for 1,3-dimethyl-2-methylsulfanyl-2H-imidazole-4-carbaldehyde?
The canonical SMILES for 1,3-dimethyl-2-methylsulfanyl-2H-imidazole-4-carbaldehyde is CSC1N(C)C=C(C=O)N1C.
What is the InChIKey of 1,3-dimethyl-2-methylsulfanyl-2H-imidazole-4-carbaldehyde?
The InChIKey is CAUVHEYOHFXTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS/c1-8-4-6(5-10)9(2)7(8)11-3/h4-5,7H,1-3H3.
What are the key properties of 1,3-dimethyl-2-methylsulfanyl-2H-imidazole-4-carbaldehyde?
1,3-dimethyl-2-methylsulfanyl-2H-imidazole-4-carbaldehyde has a molecular weight of 172.25 g/mol, XLogP of 0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-methylsulfanyl-2H-imidazole-4-carbaldehyde is sourced from PubChem (CID 89187020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).