2-(2,2-diethoxyethylsulfanyl)-1,3-thiazole

C9H15NO2S2 — CID 63629444

IUPAC2-(2,2-diethoxyethylsulfanyl)-1,3-thiazole
SMILESCCOC(CSc1nccs1)OCC
InChIInChI=1S/C9H15NO2S2/c1-3-11-8(12-4-2)7-14-9-10-5-6-13-9/h5-6,8H,3-4,7H2,1-2H3
InChIKeyOZGOBTBPSGPMDN-UHFFFAOYSA-N
MW233.36 g/mol
LogP2.63
Rot. Bonds7

About 2-(2,2-diethoxyethylsulfanyl)-1,3-thiazole

2-(2,2-diethoxyethylsulfanyl)-1,3-thiazole (PubChem CID 63629444) has the molecular formula C9H15NO2S2 and a molecular weight of 233.36 g/mol. Its IUPAC name is 2-(2,2-diethoxyethylsulfanyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(2,2-diethoxyethylsulfanyl)-1,3-thiazole
PubChem CID63629444
Molecular FormulaC9H15NO2S2
Molecular Weight233.36 g/mol
Exact Mass233.05
IUPAC Name2-(2,2-diethoxyethylsulfanyl)-1,3-thiazole
SMILESCCOC(CSc1nccs1)OCC
InChIInChI=1S/C9H15NO2S2/c1-3-11-8(12-4-2)7-14-9-10-5-6-13-9/h5-6,8H,3-4,7H2,1-2H3
InChIKeyOZGOBTBPSGPMDN-UHFFFAOYSA-N
XLogP2.63
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-(2,2-diethoxyethylsulfanyl)-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethoxyethylsulfanyl)-1,3-thiazole?
The IUPAC name of 2-(2,2-diethoxyethylsulfanyl)-1,3-thiazole (CID 63629444) is 2-(2,2-diethoxyethylsulfanyl)-1,3-thiazole.
What is the SMILES notation for 2-(2,2-diethoxyethylsulfanyl)-1,3-thiazole?
The canonical SMILES for 2-(2,2-diethoxyethylsulfanyl)-1,3-thiazole is CCOC(CSc1nccs1)OCC.
What is the InChIKey of 2-(2,2-diethoxyethylsulfanyl)-1,3-thiazole?
The InChIKey is OZGOBTBPSGPMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S2/c1-3-11-8(12-4-2)7-14-9-10-5-6-13-9/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 2-(2,2-diethoxyethylsulfanyl)-1,3-thiazole?
2-(2,2-diethoxyethylsulfanyl)-1,3-thiazole has a molecular weight of 233.36 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethoxyethylsulfanyl)-1,3-thiazole is sourced from PubChem (CID 63629444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).