2-(1-methoxy-3,4-dimethylpentyl)-1,3-thiazole-4-carbaldehyde

C12H19NO2S — CID 123855844

IUPAC2-(1-methoxy-3,4-dimethylpentyl)-1,3-thiazole-4-carbaldehyde
SMILESCOC(CC(C)C(C)C)c1nc(C=O)cs1
InChIInChI=1S/C12H19NO2S/c1-8(2)9(3)5-11(15-4)12-13-10(6-14)7-16-12/h6-9,11H,5H2,1-4H3
InChIKeyLLBVTQPAGQLWCW-UHFFFAOYSA-N
MW241.36 g/mol
LogP3.33
Rot. Bonds6

About 2-(1-methoxy-3,4-dimethylpentyl)-1,3-thiazole-4-carbaldehyde

2-(1-methoxy-3,4-dimethylpentyl)-1,3-thiazole-4-carbaldehyde (PubChem CID 123855844) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 2-(1-methoxy-3,4-dimethylpentyl)-1,3-thiazole-4-carbaldehyde.

Molecular Properties

Compound Name2-(1-methoxy-3,4-dimethylpentyl)-1,3-thiazole-4-carbaldehyde
PubChem CID123855844
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name2-(1-methoxy-3,4-dimethylpentyl)-1,3-thiazole-4-carbaldehyde
SMILESCOC(CC(C)C(C)C)c1nc(C=O)cs1
InChIInChI=1S/C12H19NO2S/c1-8(2)9(3)5-11(15-4)12-13-10(6-14)7-16-12/h6-9,11H,5H2,1-4H3
InChIKeyLLBVTQPAGQLWCW-UHFFFAOYSA-N
XLogP3.33
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 53.33
H-Bond Donors ≤ 50
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-methoxy-3,4-dimethylpentyl)-1,3-thiazole-4-carbaldehyde?
The IUPAC name of 2-(1-methoxy-3,4-dimethylpentyl)-1,3-thiazole-4-carbaldehyde (CID 123855844) is 2-(1-methoxy-3,4-dimethylpentyl)-1,3-thiazole-4-carbaldehyde.
What is the SMILES notation for 2-(1-methoxy-3,4-dimethylpentyl)-1,3-thiazole-4-carbaldehyde?
The canonical SMILES for 2-(1-methoxy-3,4-dimethylpentyl)-1,3-thiazole-4-carbaldehyde is COC(CC(C)C(C)C)c1nc(C=O)cs1.
What is the InChIKey of 2-(1-methoxy-3,4-dimethylpentyl)-1,3-thiazole-4-carbaldehyde?
The InChIKey is LLBVTQPAGQLWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-8(2)9(3)5-11(15-4)12-13-10(6-14)7-16-12/h6-9,11H,5H2,1-4H3.
What are the key properties of 2-(1-methoxy-3,4-dimethylpentyl)-1,3-thiazole-4-carbaldehyde?
2-(1-methoxy-3,4-dimethylpentyl)-1,3-thiazole-4-carbaldehyde has a molecular weight of 241.36 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxy-3,4-dimethylpentyl)-1,3-thiazole-4-carbaldehyde is sourced from PubChem (CID 123855844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).