3-(oxan-4-yl)-1,2-thiazole-5-carbaldehyde

C9H11NO2S — CID 82398855

IUPAC3-(oxan-4-yl)-1,2-thiazole-5-carbaldehyde
SMILESO=Cc1cc(C2CCOCC2)ns1
InChIInChI=1S/C9H11NO2S/c11-6-8-5-9(10-13-8)7-1-3-12-4-2-7/h5-7H,1-4H2
InChIKeyUTZSTNCRZPGHEC-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.85
Rot. Bonds2

About 3-(oxan-4-yl)-1,2-thiazole-5-carbaldehyde

3-(oxan-4-yl)-1,2-thiazole-5-carbaldehyde (PubChem CID 82398855) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 3-(oxan-4-yl)-1,2-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name3-(oxan-4-yl)-1,2-thiazole-5-carbaldehyde
PubChem CID82398855
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name3-(oxan-4-yl)-1,2-thiazole-5-carbaldehyde
SMILESO=Cc1cc(C2CCOCC2)ns1
InChIInChI=1S/C9H11NO2S/c11-6-8-5-9(10-13-8)7-1-3-12-4-2-7/h5-7H,1-4H2
InChIKeyUTZSTNCRZPGHEC-UHFFFAOYSA-N
XLogP1.85
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 157946560
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CID 82400044
CID 82400044
CID 82407164
CID 82407164
CID 82408192
CID 82408192
CID 82412720
CID 82412720
CID 83816156
CID 83816156
CID 83817072
CID 83817072
CID 83818648
CID 83818648
CID 83820713
CID 83820713
CID 127003933
CID 127003933
CID 130604916
CID 130604916

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-yl)-1,2-thiazole-5-carbaldehyde?
The IUPAC name of 3-(oxan-4-yl)-1,2-thiazole-5-carbaldehyde (CID 82398855) is 3-(oxan-4-yl)-1,2-thiazole-5-carbaldehyde.
What is the SMILES notation for 3-(oxan-4-yl)-1,2-thiazole-5-carbaldehyde?
The canonical SMILES for 3-(oxan-4-yl)-1,2-thiazole-5-carbaldehyde is O=Cc1cc(C2CCOCC2)ns1.
What is the InChIKey of 3-(oxan-4-yl)-1,2-thiazole-5-carbaldehyde?
The InChIKey is UTZSTNCRZPGHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c11-6-8-5-9(10-13-8)7-1-3-12-4-2-7/h5-7H,1-4H2.
What are the key properties of 3-(oxan-4-yl)-1,2-thiazole-5-carbaldehyde?
3-(oxan-4-yl)-1,2-thiazole-5-carbaldehyde has a molecular weight of 197.26 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-yl)-1,2-thiazole-5-carbaldehyde is sourced from PubChem (CID 82398855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).