2-(3-tert-butylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole

C13H15ClN2OS — CID 80618992

IUPAC2-(3-tert-butylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole
SMILESCC(C)(C)c1cccc(Oc2nnc(CCl)s2)c1
InChIInChI=1S/C13H15ClN2OS/c1-13(2,3)9-5-4-6-10(7-9)17-12-16-15-11(8-14)18-12/h4-7H,8H2,1-3H3
InChIKeyZEAOXYWPXOEGFC-UHFFFAOYSA-N
MW282.80 g/mol
LogP4.37
Rot. Bonds3

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

2-(3-tert-butylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole (PubChem CID 80618992) has the molecular formula C13H15ClN2OS and a molecular weight of 282.80 g/mol. Its IUPAC name is 2-(3-tert-butylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3-tert-butylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole
PubChem CID80618992
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC Name2-(3-tert-butylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole
SMILESCC(C)(C)c1cccc(Oc2nnc(CCl)s2)c1
InChIInChI=1S/C13H15ClN2OS/c1-13(2,3)9-5-4-6-10(7-9)17-12-16-15-11(8-14)18-12/h4-7H,8H2,1-3H3
InChIKeyZEAOXYWPXOEGFC-UHFFFAOYSA-N
XLogP4.37
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 54.37
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-(3-tert-butylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(3-tert-butylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole (CID 80618992) is 2-(3-tert-butylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3-tert-butylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(3-tert-butylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole is CC(C)(C)c1cccc(Oc2nnc(CCl)s2)c1.
What is the InChIKey of 2-(3-tert-butylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole?
The InChIKey is ZEAOXYWPXOEGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS/c1-13(2,3)9-5-4-6-10(7-9)17-12-16-15-11(8-14)18-12/h4-7H,8H2,1-3H3.
What are the key properties of 2-(3-tert-butylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole?
2-(3-tert-butylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole has a molecular weight of 282.80 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 80618992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).