2-hexyl-1,3,4-thiadiazole

C8H14N2S — CID 76541464

IUPAC2-hexyl-1,3,4-thiadiazole
SMILESCCCCCCc1nncs1
InChIInChI=1S/C8H14N2S/c1-2-3-4-5-6-8-10-9-7-11-8/h7H,2-6H2,1H3
InChIKeyWJXGAOVINTWLFW-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.66
Rot. Bonds5

About 2-hexyl-1,3,4-thiadiazole

2-hexyl-1,3,4-thiadiazole (PubChem CID 76541464) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 2-hexyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-hexyl-1,3,4-thiadiazole
PubChem CID76541464
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name2-hexyl-1,3,4-thiadiazole
SMILESCCCCCCc1nncs1
InChIInChI=1S/C8H14N2S/c1-2-3-4-5-6-8-10-9-7-11-8/h7H,2-6H2,1H3
InChIKeyWJXGAOVINTWLFW-UHFFFAOYSA-N
XLogP2.66
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-hexyl-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-hexyl-1,3,4-thiadiazole?
The IUPAC name of 2-hexyl-1,3,4-thiadiazole (CID 76541464) is 2-hexyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-hexyl-1,3,4-thiadiazole?
The canonical SMILES for 2-hexyl-1,3,4-thiadiazole is CCCCCCc1nncs1.
What is the InChIKey of 2-hexyl-1,3,4-thiadiazole?
The InChIKey is WJXGAOVINTWLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c1-2-3-4-5-6-8-10-9-7-11-8/h7H,2-6H2,1H3.
What are the key properties of 2-hexyl-1,3,4-thiadiazole?
2-hexyl-1,3,4-thiadiazole has a molecular weight of 170.28 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-1,3,4-thiadiazole is sourced from PubChem (CID 76541464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).