2-(1,1-dimethoxyethyl)-1,3-thiazole-4-carbaldehyde

C8H11NO3S — CID 86652455

IUPAC2-(1,1-dimethoxyethyl)-1,3-thiazole-4-carbaldehyde
SMILESCOC(C)(OC)c1nc(C=O)cs1
InChIInChI=1S/C8H11NO3S/c1-8(11-2,12-3)7-9-6(4-10)5-13-7/h4-5H,1-3H3
InChIKeyGUSAGKVWIKZUEB-UHFFFAOYSA-N
MW201.25 g/mol
LogP1.42
Rot. Bonds4

About 2-(1,1-dimethoxyethyl)-1,3-thiazole-4-carbaldehyde

2-(1,1-dimethoxyethyl)-1,3-thiazole-4-carbaldehyde (PubChem CID 86652455) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 2-(1,1-dimethoxyethyl)-1,3-thiazole-4-carbaldehyde.

Molecular Properties

Compound Name2-(1,1-dimethoxyethyl)-1,3-thiazole-4-carbaldehyde
PubChem CID86652455
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name2-(1,1-dimethoxyethyl)-1,3-thiazole-4-carbaldehyde
SMILESCOC(C)(OC)c1nc(C=O)cs1
InChIInChI=1S/C8H11NO3S/c1-8(11-2,12-3)7-9-6(4-10)5-13-7/h4-5H,1-3H3
InChIKeyGUSAGKVWIKZUEB-UHFFFAOYSA-N
XLogP1.42
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dimethoxyethyl)-1,3-thiazole-4-carbaldehyde?
The IUPAC name of 2-(1,1-dimethoxyethyl)-1,3-thiazole-4-carbaldehyde (CID 86652455) is 2-(1,1-dimethoxyethyl)-1,3-thiazole-4-carbaldehyde.
What is the SMILES notation for 2-(1,1-dimethoxyethyl)-1,3-thiazole-4-carbaldehyde?
The canonical SMILES for 2-(1,1-dimethoxyethyl)-1,3-thiazole-4-carbaldehyde is COC(C)(OC)c1nc(C=O)cs1.
What is the InChIKey of 2-(1,1-dimethoxyethyl)-1,3-thiazole-4-carbaldehyde?
The InChIKey is GUSAGKVWIKZUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-8(11-2,12-3)7-9-6(4-10)5-13-7/h4-5H,1-3H3.
What are the key properties of 2-(1,1-dimethoxyethyl)-1,3-thiazole-4-carbaldehyde?
2-(1,1-dimethoxyethyl)-1,3-thiazole-4-carbaldehyde has a molecular weight of 201.25 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dimethoxyethyl)-1,3-thiazole-4-carbaldehyde is sourced from PubChem (CID 86652455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).