2-(3-hydroxy-2-methylbutan-2-yl)-1,3-thiazole-4-carbaldehyde

C9H13NO2S — CID 15355349

IUPAC2-(3-hydroxy-2-methylbutan-2-yl)-1,3-thiazole-4-carbaldehyde
SMILESCC(O)C(C)(C)c1nc(C=O)cs1
InChIInChI=1S/C9H13NO2S/c1-6(12)9(2,3)8-10-7(4-11)5-13-8/h4-6,12H,1-3H3
InChIKeyZVFZGEBWSMUABA-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.61
Rot. Bonds3

About 2-(3-hydroxy-2-methylbutan-2-yl)-1,3-thiazole-4-carbaldehyde

2-(3-hydroxy-2-methylbutan-2-yl)-1,3-thiazole-4-carbaldehyde (PubChem CID 15355349) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is 2-(3-hydroxy-2-methylbutan-2-yl)-1,3-thiazole-4-carbaldehyde.

Molecular Properties

Compound Name2-(3-hydroxy-2-methylbutan-2-yl)-1,3-thiazole-4-carbaldehyde
PubChem CID15355349
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name2-(3-hydroxy-2-methylbutan-2-yl)-1,3-thiazole-4-carbaldehyde
SMILESCC(O)C(C)(C)c1nc(C=O)cs1
InChIInChI=1S/C9H13NO2S/c1-6(12)9(2,3)8-10-7(4-11)5-13-8/h4-6,12H,1-3H3
InChIKeyZVFZGEBWSMUABA-UHFFFAOYSA-N
XLogP1.61
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.61
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-(3-hydroxy-2-methylbutan-2-yl)-1,3-thiazole-4-carbaldehyde?
The IUPAC name of 2-(3-hydroxy-2-methylbutan-2-yl)-1,3-thiazole-4-carbaldehyde (CID 15355349) is 2-(3-hydroxy-2-methylbutan-2-yl)-1,3-thiazole-4-carbaldehyde.
What is the SMILES notation for 2-(3-hydroxy-2-methylbutan-2-yl)-1,3-thiazole-4-carbaldehyde?
The canonical SMILES for 2-(3-hydroxy-2-methylbutan-2-yl)-1,3-thiazole-4-carbaldehyde is CC(O)C(C)(C)c1nc(C=O)cs1.
What is the InChIKey of 2-(3-hydroxy-2-methylbutan-2-yl)-1,3-thiazole-4-carbaldehyde?
The InChIKey is ZVFZGEBWSMUABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-6(12)9(2,3)8-10-7(4-11)5-13-8/h4-6,12H,1-3H3.
What are the key properties of 2-(3-hydroxy-2-methylbutan-2-yl)-1,3-thiazole-4-carbaldehyde?
2-(3-hydroxy-2-methylbutan-2-yl)-1,3-thiazole-4-carbaldehyde has a molecular weight of 199.28 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-2-methylbutan-2-yl)-1,3-thiazole-4-carbaldehyde is sourced from PubChem (CID 15355349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).