2-(chloromethyl)-5-(4-ethoxyphenoxy)-1,3,4-thiadiazole

C11H11ClN2O2S — CID 80618575

IUPAC2-(chloromethyl)-5-(4-ethoxyphenoxy)-1,3,4-thiadiazole
SMILESCCOc1ccc(Oc2nnc(CCl)s2)cc1
InChIInChI=1S/C11H11ClN2O2S/c1-2-15-8-3-5-9(6-4-8)16-11-14-13-10(7-12)17-11/h3-6H,2,7H2,1H3
InChIKeyGXRHLFKDJNSSNB-UHFFFAOYSA-N
MW270.74 g/mol
LogP3.47
Rot. Bonds5

About 2-(chloromethyl)-5-(4-ethoxyphenoxy)-1,3,4-thiadiazole

2-(chloromethyl)-5-(4-ethoxyphenoxy)-1,3,4-thiadiazole (PubChem CID 80618575) has the molecular formula C11H11ClN2O2S and a molecular weight of 270.74 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(4-ethoxyphenoxy)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-(4-ethoxyphenoxy)-1,3,4-thiadiazole
PubChem CID80618575
Molecular FormulaC11H11ClN2O2S
Molecular Weight270.74 g/mol
Exact Mass270.02
IUPAC Name2-(chloromethyl)-5-(4-ethoxyphenoxy)-1,3,4-thiadiazole
SMILESCCOc1ccc(Oc2nnc(CCl)s2)cc1
InChIInChI=1S/C11H11ClN2O2S/c1-2-15-8-3-5-9(6-4-8)16-11-14-13-10(7-12)17-11/h3-6H,2,7H2,1H3
InChIKeyGXRHLFKDJNSSNB-UHFFFAOYSA-N
XLogP3.47
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.74
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-(4-ethoxyphenoxy)-1,3,4-thiadiazole?
The IUPAC name of 2-(chloromethyl)-5-(4-ethoxyphenoxy)-1,3,4-thiadiazole (CID 80618575) is 2-(chloromethyl)-5-(4-ethoxyphenoxy)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-(4-ethoxyphenoxy)-1,3,4-thiadiazole?
The canonical SMILES for 2-(chloromethyl)-5-(4-ethoxyphenoxy)-1,3,4-thiadiazole is CCOc1ccc(Oc2nnc(CCl)s2)cc1.
What is the InChIKey of 2-(chloromethyl)-5-(4-ethoxyphenoxy)-1,3,4-thiadiazole?
The InChIKey is GXRHLFKDJNSSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2S/c1-2-15-8-3-5-9(6-4-8)16-11-14-13-10(7-12)17-11/h3-6H,2,7H2,1H3.
What are the key properties of 2-(chloromethyl)-5-(4-ethoxyphenoxy)-1,3,4-thiadiazole?
2-(chloromethyl)-5-(4-ethoxyphenoxy)-1,3,4-thiadiazole has a molecular weight of 270.74 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(4-ethoxyphenoxy)-1,3,4-thiadiazole is sourced from PubChem (CID 80618575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).