2-(4-chloro-3,5-dimethylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole

C11H10Cl2N2OS — CID 80619251

IUPAC2-(4-chloro-3,5-dimethylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole
SMILESCc1cc(Oc2nnc(CCl)s2)cc(C)c1Cl
InChIInChI=1S/C11H10Cl2N2OS/c1-6-3-8(4-7(2)10(6)13)16-11-15-14-9(5-12)17-11/h3-4H,5H2,1-2H3
InChIKeyYOTFVZUACSZZJT-UHFFFAOYSA-N
MW289.19 g/mol
LogP4.34
Rot. Bonds3

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

2-(4-chloro-3,5-dimethylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole (PubChem CID 80619251) has the molecular formula C11H10Cl2N2OS and a molecular weight of 289.19 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole
PubChem CID80619251
Molecular FormulaC11H10Cl2N2OS
Molecular Weight289.19 g/mol
Exact Mass287.99
IUPAC Name2-(4-chloro-3,5-dimethylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole
SMILESCc1cc(Oc2nnc(CCl)s2)cc(C)c1Cl
InChIInChI=1S/C11H10Cl2N2OS/c1-6-3-8(4-7(2)10(6)13)16-11-15-14-9(5-12)17-11/h3-4H,5H2,1-2H3
InChIKeyYOTFVZUACSZZJT-UHFFFAOYSA-N
XLogP4.34
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-chloro-3,5-dimethylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole (CID 80619251) is 2-(4-chloro-3,5-dimethylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole is Cc1cc(Oc2nnc(CCl)s2)cc(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3,5-dimethylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole?
The InChIKey is YOTFVZUACSZZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2OS/c1-6-3-8(4-7(2)10(6)13)16-11-15-14-9(5-12)17-11/h3-4H,5H2,1-2H3.
What are the key properties of 2-(4-chloro-3,5-dimethylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole?
2-(4-chloro-3,5-dimethylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole has a molecular weight of 289.19 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 80619251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).