2-(1,4-oxathian-2-yl)-1H-imidazole-5-carbaldehyde

C8H10N2O2S — CID 79970571

IUPAC2-(1,4-oxathian-2-yl)-1H-imidazole-5-carbaldehyde
SMILESO=Cc1cnc(C2CSCCO2)[nH]1
InChIInChI=1S/C8H10N2O2S/c11-4-6-3-9-8(10-6)7-5-13-2-1-12-7/h3-4,7H,1-2,5H2,(H,9,10)
InChIKeyVOORHJJBRRBIDC-UHFFFAOYSA-N
MW198.25 g/mol
LogP1.03
Rot. Bonds2

About 2-(1,4-oxathian-2-yl)-1H-imidazole-5-carbaldehyde

2-(1,4-oxathian-2-yl)-1H-imidazole-5-carbaldehyde (PubChem CID 79970571) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is 2-(1,4-oxathian-2-yl)-1H-imidazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(1,4-oxathian-2-yl)-1H-imidazole-5-carbaldehyde
PubChem CID79970571
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC Name2-(1,4-oxathian-2-yl)-1H-imidazole-5-carbaldehyde
SMILESO=Cc1cnc(C2CSCCO2)[nH]1
InChIInChI=1S/C8H10N2O2S/c11-4-6-3-9-8(10-6)7-5-13-2-1-12-7/h3-4,7H,1-2,5H2,(H,9,10)
InChIKeyVOORHJJBRRBIDC-UHFFFAOYSA-N
XLogP1.03
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 51.03
H-Bond Donors ≤ 51
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 2-(1,4-oxathian-2-yl)-1H-imidazole-5-carbaldehyde?
The IUPAC name of 2-(1,4-oxathian-2-yl)-1H-imidazole-5-carbaldehyde (CID 79970571) is 2-(1,4-oxathian-2-yl)-1H-imidazole-5-carbaldehyde.
What is the SMILES notation for 2-(1,4-oxathian-2-yl)-1H-imidazole-5-carbaldehyde?
The canonical SMILES for 2-(1,4-oxathian-2-yl)-1H-imidazole-5-carbaldehyde is O=Cc1cnc(C2CSCCO2)[nH]1.
What is the InChIKey of 2-(1,4-oxathian-2-yl)-1H-imidazole-5-carbaldehyde?
The InChIKey is VOORHJJBRRBIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S/c11-4-6-3-9-8(10-6)7-5-13-2-1-12-7/h3-4,7H,1-2,5H2,(H,9,10).
What are the key properties of 2-(1,4-oxathian-2-yl)-1H-imidazole-5-carbaldehyde?
2-(1,4-oxathian-2-yl)-1H-imidazole-5-carbaldehyde has a molecular weight of 198.25 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-oxathian-2-yl)-1H-imidazole-5-carbaldehyde is sourced from PubChem (CID 79970571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).