2-(5-ethyl-2-sulfanylidene-1H-imidazol-3-yl)acetaldehyde

C7H10N2OS — CID 82412404

IUPAC2-(5-ethyl-2-sulfanylidene-1H-imidazol-3-yl)acetaldehyde
SMILESCCc1cn(CC=O)c(=S)[nH]1
InChIInChI=1S/C7H10N2OS/c1-2-6-5-9(3-4-10)7(11)8-6/h4-5H,2-3H2,1H3,(H,8,11)
InChIKeyNLCMJVFDZCZJSA-UHFFFAOYSA-N
MW170.24 g/mol
LogP1.31
Rot. Bonds3

About 2-(5-ethyl-2-sulfanylidene-1H-imidazol-3-yl)acetaldehyde

2-(5-ethyl-2-sulfanylidene-1H-imidazol-3-yl)acetaldehyde (PubChem CID 82412404) has the molecular formula C7H10N2OS and a molecular weight of 170.24 g/mol. Its IUPAC name is 2-(5-ethyl-2-sulfanylidene-1H-imidazol-3-yl)acetaldehyde.

Molecular Properties

Compound Name2-(5-ethyl-2-sulfanylidene-1H-imidazol-3-yl)acetaldehyde
PubChem CID82412404
Molecular FormulaC7H10N2OS
Molecular Weight170.24 g/mol
Exact Mass170.05
IUPAC Name2-(5-ethyl-2-sulfanylidene-1H-imidazol-3-yl)acetaldehyde
SMILESCCc1cn(CC=O)c(=S)[nH]1
InChIInChI=1S/C7H10N2OS/c1-2-6-5-9(3-4-10)7(11)8-6/h4-5H,2-3H2,1H3,(H,8,11)
InChIKeyNLCMJVFDZCZJSA-UHFFFAOYSA-N
XLogP1.31
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.24
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-2-sulfanylidene-1H-imidazole-5-carbaldehyde
CID 21628928
3-propyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde
CID 82412405
2-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)acetaldehyde
CID 82416125
2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)acetaldehyde
CID 82416126

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-2-sulfanylidene-1H-imidazol-3-yl)acetaldehyde?
The IUPAC name of 2-(5-ethyl-2-sulfanylidene-1H-imidazol-3-yl)acetaldehyde (CID 82412404) is 2-(5-ethyl-2-sulfanylidene-1H-imidazol-3-yl)acetaldehyde.
What is the SMILES notation for 2-(5-ethyl-2-sulfanylidene-1H-imidazol-3-yl)acetaldehyde?
The canonical SMILES for 2-(5-ethyl-2-sulfanylidene-1H-imidazol-3-yl)acetaldehyde is CCc1cn(CC=O)c(=S)[nH]1.
What is the InChIKey of 2-(5-ethyl-2-sulfanylidene-1H-imidazol-3-yl)acetaldehyde?
The InChIKey is NLCMJVFDZCZJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2OS/c1-2-6-5-9(3-4-10)7(11)8-6/h4-5H,2-3H2,1H3,(H,8,11).
What are the key properties of 2-(5-ethyl-2-sulfanylidene-1H-imidazol-3-yl)acetaldehyde?
2-(5-ethyl-2-sulfanylidene-1H-imidazol-3-yl)acetaldehyde has a molecular weight of 170.24 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-2-sulfanylidene-1H-imidazol-3-yl)acetaldehyde is sourced from PubChem (CID 82412404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).