2-ethylsulfanyl-1H-imidazole-5-carbaldehyde

C6H8N2OS — CID 20623527

IUPAC2-ethylsulfanyl-1H-imidazole-5-carbaldehyde
SMILESCCSc1ncc(C=O)[nH]1
InChIInChI=1S/C6H8N2OS/c1-2-10-6-7-3-5(4-9)8-6/h3-4H,2H2,1H3,(H,7,8)
InChIKeyXPCDFEDCUSOUSC-UHFFFAOYSA-N
MW156.21 g/mol
LogP1.33
Rot. Bonds3

About 2-ethylsulfanyl-1H-imidazole-5-carbaldehyde

2-ethylsulfanyl-1H-imidazole-5-carbaldehyde (PubChem CID 20623527) has the molecular formula C6H8N2OS and a molecular weight of 156.21 g/mol. Its IUPAC name is 2-ethylsulfanyl-1H-imidazole-5-carbaldehyde.

Molecular Properties

Compound Name2-ethylsulfanyl-1H-imidazole-5-carbaldehyde
PubChem CID20623527
Molecular FormulaC6H8N2OS
Molecular Weight156.21 g/mol
Exact Mass156.04
IUPAC Name2-ethylsulfanyl-1H-imidazole-5-carbaldehyde
SMILESCCSc1ncc(C=O)[nH]1
InChIInChI=1S/C6H8N2OS/c1-2-10-6-7-3-5(4-9)8-6/h3-4H,2H2,1H3,(H,7,8)
InChIKeyXPCDFEDCUSOUSC-UHFFFAOYSA-N
XLogP1.33
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.21
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-1H-imidazole-5-carbaldehyde?
The IUPAC name of 2-ethylsulfanyl-1H-imidazole-5-carbaldehyde (CID 20623527) is 2-ethylsulfanyl-1H-imidazole-5-carbaldehyde.
What is the SMILES notation for 2-ethylsulfanyl-1H-imidazole-5-carbaldehyde?
The canonical SMILES for 2-ethylsulfanyl-1H-imidazole-5-carbaldehyde is CCSc1ncc(C=O)[nH]1.
What is the InChIKey of 2-ethylsulfanyl-1H-imidazole-5-carbaldehyde?
The InChIKey is XPCDFEDCUSOUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2OS/c1-2-10-6-7-3-5(4-9)8-6/h3-4H,2H2,1H3,(H,7,8).
What are the key properties of 2-ethylsulfanyl-1H-imidazole-5-carbaldehyde?
2-ethylsulfanyl-1H-imidazole-5-carbaldehyde has a molecular weight of 156.21 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-1H-imidazole-5-carbaldehyde is sourced from PubChem (CID 20623527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).