2-(3,3-diethoxyprop-1-ynyl)-1,3-thiazole

C10H13NO2S — CID 59125342

IUPAC2-(3,3-diethoxyprop-1-ynyl)-1,3-thiazole
SMILESCCOC(C#Cc1nccs1)OCC
InChIInChI=1S/C10H13NO2S/c1-3-12-10(13-4-2)6-5-9-11-7-8-14-9/h7-8,10H,3-4H2,1-2H3
InChIKeyLCKRGVBFVKNSHO-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.89
Rot. Bonds4

About 2-(3,3-diethoxyprop-1-ynyl)-1,3-thiazole

2-(3,3-diethoxyprop-1-ynyl)-1,3-thiazole (PubChem CID 59125342) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 2-(3,3-diethoxyprop-1-ynyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(3,3-diethoxyprop-1-ynyl)-1,3-thiazole
PubChem CID59125342
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name2-(3,3-diethoxyprop-1-ynyl)-1,3-thiazole
SMILESCCOC(C#Cc1nccs1)OCC
InChIInChI=1S/C10H13NO2S/c1-3-12-10(13-4-2)6-5-9-11-7-8-14-9/h7-8,10H,3-4H2,1-2H3
InChIKeyLCKRGVBFVKNSHO-UHFFFAOYSA-N
XLogP1.89
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-diethoxyprop-1-ynyl)-1,3-thiazole?
The IUPAC name of 2-(3,3-diethoxyprop-1-ynyl)-1,3-thiazole (CID 59125342) is 2-(3,3-diethoxyprop-1-ynyl)-1,3-thiazole.
What is the SMILES notation for 2-(3,3-diethoxyprop-1-ynyl)-1,3-thiazole?
The canonical SMILES for 2-(3,3-diethoxyprop-1-ynyl)-1,3-thiazole is CCOC(C#Cc1nccs1)OCC.
What is the InChIKey of 2-(3,3-diethoxyprop-1-ynyl)-1,3-thiazole?
The InChIKey is LCKRGVBFVKNSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-3-12-10(13-4-2)6-5-9-11-7-8-14-9/h7-8,10H,3-4H2,1-2H3.
What are the key properties of 2-(3,3-diethoxyprop-1-ynyl)-1,3-thiazole?
2-(3,3-diethoxyprop-1-ynyl)-1,3-thiazole has a molecular weight of 211.29 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-diethoxyprop-1-ynyl)-1,3-thiazole is sourced from PubChem (CID 59125342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).