5-tert-butyl-1,3-thiazole-2-carbaldehyde

C8H11NOS — CID 91647462

IUPAC5-tert-butyl-1,3-thiazole-2-carbaldehyde
SMILESCC(C)(C)c1cnc(C=O)s1
InChIInChI=1S/C8H11NOS/c1-8(2,3)6-4-9-7(5-10)11-6/h4-5H,1-3H3
InChIKeyVAOKRXJCKZRLJN-UHFFFAOYSA-N
MW169.25 g/mol
LogP2.25
Rot. Bonds1

About 5-tert-butyl-1,3-thiazole-2-carbaldehyde

5-tert-butyl-1,3-thiazole-2-carbaldehyde (PubChem CID 91647462) has the molecular formula C8H11NOS and a molecular weight of 169.25 g/mol. Its IUPAC name is 5-tert-butyl-1,3-thiazole-2-carbaldehyde.

Molecular Properties

Compound Name5-tert-butyl-1,3-thiazole-2-carbaldehyde
PubChem CID91647462
Molecular FormulaC8H11NOS
Molecular Weight169.25 g/mol
Exact Mass169.06
IUPAC Name5-tert-butyl-1,3-thiazole-2-carbaldehyde
SMILESCC(C)(C)c1cnc(C=O)s1
InChIInChI=1S/C8H11NOS/c1-8(2,3)6-4-9-7(5-10)11-6/h4-5H,1-3H3
InChIKeyVAOKRXJCKZRLJN-UHFFFAOYSA-N
XLogP2.25
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-1,3-thiazole-2-carbaldehyde
CID 13968795
5-Ethyl-1,3-thiazole-2-carbaldehyde
CID 45083407
5-(Propan-2-yl)-1,3-thiazole-2-carbaldehyde
CID 75480714
5-Tert-butyl-2-methyl-1,3-thiazole
CID 20737594
5-Tert-butyl-2-(fluoromethyl)-1,3-thiazole
CID 132040261
5-(1-Fluoroethyl)-1,3-thiazole-2-carbaldehyde
CID 83853787
5-(2-Fluoropropan-2-yl)-1,3-thiazole-2-carbaldehyde
CID 84766428
5-(1,1-Difluoroethyl)-1,3-thiazole-2-carbaldehyde
CID 84767276
1-[5-(2-Fluoropropan-2-yl)-1,3-thiazol-2-yl]ethanone
CID 84770358
2,5-Ditert-butyl-1,3-thiazole
CID 18738406
5-(Tert-butyl)thiazole-2-carboxylic acid
CID 19786348
5-Tert-butyl-1,3-thiazole-2-carboxamide
CID 19786350

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3-thiazole-2-carbaldehyde?
The IUPAC name of 5-tert-butyl-1,3-thiazole-2-carbaldehyde (CID 91647462) is 5-tert-butyl-1,3-thiazole-2-carbaldehyde.
What is the SMILES notation for 5-tert-butyl-1,3-thiazole-2-carbaldehyde?
The canonical SMILES for 5-tert-butyl-1,3-thiazole-2-carbaldehyde is CC(C)(C)c1cnc(C=O)s1.
What is the InChIKey of 5-tert-butyl-1,3-thiazole-2-carbaldehyde?
The InChIKey is VAOKRXJCKZRLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NOS/c1-8(2,3)6-4-9-7(5-10)11-6/h4-5H,1-3H3.
What are the key properties of 5-tert-butyl-1,3-thiazole-2-carbaldehyde?
5-tert-butyl-1,3-thiazole-2-carbaldehyde has a molecular weight of 169.25 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,3-thiazole-2-carbaldehyde is sourced from PubChem (CID 91647462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).