2-(thiolan-2-yl)-1H-imidazole-5-carbaldehyde

C8H10N2OS — CID 80637984

IUPAC2-(thiolan-2-yl)-1H-imidazole-5-carbaldehyde
SMILESO=Cc1cnc(C2CCCS2)[nH]1
InChIInChI=1S/C8H10N2OS/c11-5-6-4-9-8(10-6)7-2-1-3-12-7/h4-5,7H,1-3H2,(H,9,10)
InChIKeyDGNUBTASXLDXQS-UHFFFAOYSA-N
MW182.25 g/mol
LogP1.79
Rot. Bonds2

About 2-(thiolan-2-yl)-1H-imidazole-5-carbaldehyde

2-(thiolan-2-yl)-1H-imidazole-5-carbaldehyde (PubChem CID 80637984) has the molecular formula C8H10N2OS and a molecular weight of 182.25 g/mol. Its IUPAC name is 2-(thiolan-2-yl)-1H-imidazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(thiolan-2-yl)-1H-imidazole-5-carbaldehyde
PubChem CID80637984
Molecular FormulaC8H10N2OS
Molecular Weight182.25 g/mol
Exact Mass182.05
IUPAC Name2-(thiolan-2-yl)-1H-imidazole-5-carbaldehyde
SMILESO=Cc1cnc(C2CCCS2)[nH]1
InChIInChI=1S/C8H10N2OS/c11-5-6-4-9-8(10-6)7-2-1-3-12-7/h4-5,7H,1-3H2,(H,9,10)
InChIKeyDGNUBTASXLDXQS-UHFFFAOYSA-N
XLogP1.79
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 51.79
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-(thiolan-2-yl)-1H-imidazole-5-carbaldehyde?
The IUPAC name of 2-(thiolan-2-yl)-1H-imidazole-5-carbaldehyde (CID 80637984) is 2-(thiolan-2-yl)-1H-imidazole-5-carbaldehyde.
What is the SMILES notation for 2-(thiolan-2-yl)-1H-imidazole-5-carbaldehyde?
The canonical SMILES for 2-(thiolan-2-yl)-1H-imidazole-5-carbaldehyde is O=Cc1cnc(C2CCCS2)[nH]1.
What is the InChIKey of 2-(thiolan-2-yl)-1H-imidazole-5-carbaldehyde?
The InChIKey is DGNUBTASXLDXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2OS/c11-5-6-4-9-8(10-6)7-2-1-3-12-7/h4-5,7H,1-3H2,(H,9,10).
What are the key properties of 2-(thiolan-2-yl)-1H-imidazole-5-carbaldehyde?
2-(thiolan-2-yl)-1H-imidazole-5-carbaldehyde has a molecular weight of 182.25 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiolan-2-yl)-1H-imidazole-5-carbaldehyde is sourced from PubChem (CID 80637984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).