2-butan-2-yl-1,3-thiazole-4-carbaldehyde

C8H11NOS — CID 62314160

IUPAC2-butan-2-yl-1,3-thiazole-4-carbaldehyde
SMILESCCC(C)c1nc(C=O)cs1
InChIInChI=1S/C8H11NOS/c1-3-6(2)8-9-7(4-10)5-11-8/h4-6H,3H2,1-2H3
InChIKeyPTCGFXMFOSORJQ-UHFFFAOYSA-N
MW169.25 g/mol
LogP2.47
Rot. Bonds3

About 2-butan-2-yl-1,3-thiazole-4-carbaldehyde

2-butan-2-yl-1,3-thiazole-4-carbaldehyde (PubChem CID 62314160) has the molecular formula C8H11NOS and a molecular weight of 169.25 g/mol. Its IUPAC name is 2-butan-2-yl-1,3-thiazole-4-carbaldehyde.

Molecular Properties

Compound Name2-butan-2-yl-1,3-thiazole-4-carbaldehyde
PubChem CID62314160
Molecular FormulaC8H11NOS
Molecular Weight169.25 g/mol
Exact Mass169.06
IUPAC Name2-butan-2-yl-1,3-thiazole-4-carbaldehyde
SMILESCCC(C)c1nc(C=O)cs1
InChIInChI=1S/C8H11NOS/c1-3-6(2)8-9-7(4-10)5-11-8/h4-6H,3H2,1-2H3
InChIKeyPTCGFXMFOSORJQ-UHFFFAOYSA-N
XLogP2.47
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 52.47
H-Bond Donors ≤ 50
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-butan-2-yl-1,3-thiazole-4-carbaldehyde?
The IUPAC name of 2-butan-2-yl-1,3-thiazole-4-carbaldehyde (CID 62314160) is 2-butan-2-yl-1,3-thiazole-4-carbaldehyde.
What is the SMILES notation for 2-butan-2-yl-1,3-thiazole-4-carbaldehyde?
The canonical SMILES for 2-butan-2-yl-1,3-thiazole-4-carbaldehyde is CCC(C)c1nc(C=O)cs1.
What is the InChIKey of 2-butan-2-yl-1,3-thiazole-4-carbaldehyde?
The InChIKey is PTCGFXMFOSORJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NOS/c1-3-6(2)8-9-7(4-10)5-11-8/h4-6H,3H2,1-2H3.
What are the key properties of 2-butan-2-yl-1,3-thiazole-4-carbaldehyde?
2-butan-2-yl-1,3-thiazole-4-carbaldehyde has a molecular weight of 169.25 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-1,3-thiazole-4-carbaldehyde is sourced from PubChem (CID 62314160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).