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

C7H11ClN2S — CID 2757264

IUPAC2-tert-butyl-5-(chloromethyl)-1,3,4-thiadiazole
SMILESCC(C)(C)c1nnc(CCl)s1
InChIInChI=1S/C7H11ClN2S/c1-7(2,3)6-10-9-5(4-8)11-6/h4H2,1-3H3
InChIKeyOWHPHNBZLVPJIN-UHFFFAOYSA-N
MW190.70 g/mol
LogP2.57
Rot. Bonds1

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

2-tert-butyl-5-(chloromethyl)-1,3,4-thiadiazole (PubChem CID 2757264) has the molecular formula C7H11ClN2S and a molecular weight of 190.70 g/mol. Its IUPAC name is 2-tert-butyl-5-(chloromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-(chloromethyl)-1,3,4-thiadiazole
PubChem CID2757264
Molecular FormulaC7H11ClN2S
Molecular Weight190.70 g/mol
Exact Mass190.03
IUPAC Name2-tert-butyl-5-(chloromethyl)-1,3,4-thiadiazole
SMILESCC(C)(C)c1nnc(CCl)s1
InChIInChI=1S/C7H11ClN2S/c1-7(2,3)6-10-9-5(4-8)11-6/h4H2,1-3H3
InChIKeyOWHPHNBZLVPJIN-UHFFFAOYSA-N
XLogP2.57
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.70
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-5-(chloromethyl)-1,3,4-thiadiazole 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-tert-butyl-5-(chloromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-tert-butyl-5-(chloromethyl)-1,3,4-thiadiazole (CID 2757264) is 2-tert-butyl-5-(chloromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-tert-butyl-5-(chloromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-tert-butyl-5-(chloromethyl)-1,3,4-thiadiazole is CC(C)(C)c1nnc(CCl)s1.
What is the InChIKey of 2-tert-butyl-5-(chloromethyl)-1,3,4-thiadiazole?
The InChIKey is OWHPHNBZLVPJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2S/c1-7(2,3)6-10-9-5(4-8)11-6/h4H2,1-3H3.
What are the key properties of 2-tert-butyl-5-(chloromethyl)-1,3,4-thiadiazole?
2-tert-butyl-5-(chloromethyl)-1,3,4-thiadiazole has a molecular weight of 190.70 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(chloromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 2757264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).