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

C14H17ClN2OS — CID 80618233

IUPAC2-(2-tert-butyl-4-methylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole
SMILESCc1ccc(Oc2nnc(CCl)s2)c(C(C)(C)C)c1
InChIInChI=1S/C14H17ClN2OS/c1-9-5-6-11(10(7-9)14(2,3)4)18-13-17-16-12(8-15)19-13/h5-7H,8H2,1-4H3
InChIKeyHXRZTBYNZWCILU-UHFFFAOYSA-N
MW296.82 g/mol
LogP4.68
Rot. Bonds3

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

2-(2-tert-butyl-4-methylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole (PubChem CID 80618233) has the molecular formula C14H17ClN2OS and a molecular weight of 296.82 g/mol. Its IUPAC name is 2-(2-tert-butyl-4-methylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(2-tert-butyl-4-methylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole
PubChem CID80618233
Molecular FormulaC14H17ClN2OS
Molecular Weight296.82 g/mol
Exact Mass296.08
IUPAC Name2-(2-tert-butyl-4-methylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole
SMILESCc1ccc(Oc2nnc(CCl)s2)c(C(C)(C)C)c1
InChIInChI=1S/C14H17ClN2OS/c1-9-5-6-11(10(7-9)14(2,3)4)18-13-17-16-12(8-15)19-13/h5-7H,8H2,1-4H3
InChIKeyHXRZTBYNZWCILU-UHFFFAOYSA-N
XLogP4.68
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-tert-butylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole
CID 80618992
6-(2-tert-butyl-4-methylphenoxy)-3-chloro-2-(chloromethyl)pyridine
CID 63446405
2-bromo-5-(2-tert-butyl-4-ethylphenoxy)-1,3,4-thiadiazole
CID 64625478
2-(chloromethyl)-5-[2-(trifluoromethoxy)phenoxy]-1,3,4-thiadiazole
CID 113497443
4-(2-tert-butyl-4-methylphenoxy)-3,5-dichloroaniline
CID 106890935
2-(chloromethyl)-5-(2-propoxyphenoxy)-1,3,4-thiadiazole
CID 80619623
2-bromo-5-(2-chloro-4-methylphenoxy)-1,3,4-thiadiazole
CID 64623863
2-(1-bromonaphthalen-2-yl)oxy-5-(chloromethyl)-1,3,4-thiadiazole
CID 80617745
[5-(5-methyl-2-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine
CID 80624683
5-(2-tert-butyl-4-methylphenoxy)pyrazin-2-amine
CID 80664283
N-[[5-(5-methyl-2-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80624349
2-(chloromethyl)-5-(4-ethoxyphenoxy)-1,3,4-thiadiazole
CID 80618575

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-4-methylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(2-tert-butyl-4-methylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole (CID 80618233) is 2-(2-tert-butyl-4-methylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(2-tert-butyl-4-methylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(2-tert-butyl-4-methylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole is Cc1ccc(Oc2nnc(CCl)s2)c(C(C)(C)C)c1.
What is the InChIKey of 2-(2-tert-butyl-4-methylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole?
The InChIKey is HXRZTBYNZWCILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2OS/c1-9-5-6-11(10(7-9)14(2,3)4)18-13-17-16-12(8-15)19-13/h5-7H,8H2,1-4H3.
What are the key properties of 2-(2-tert-butyl-4-methylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole?
2-(2-tert-butyl-4-methylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole has a molecular weight of 296.82 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-4-methylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 80618233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).