2-methyl-5-octan-2-yl-1,3,4-thiadiazole

C11H20N2S — CID 137473125

IUPAC2-methyl-5-octan-2-yl-1,3,4-thiadiazole
SMILESCCCCCCC(C)c1nnc(C)s1
InChIInChI=1S/C11H20N2S/c1-4-5-6-7-8-9(2)11-13-12-10(3)14-11/h9H,4-8H2,1-3H3
InChIKeyXPVWXSTXGYSMBM-UHFFFAOYSA-N
MW212.36 g/mol
LogP3.92
Rot. Bonds6

About 2-methyl-5-octan-2-yl-1,3,4-thiadiazole

2-methyl-5-octan-2-yl-1,3,4-thiadiazole (PubChem CID 137473125) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 2-methyl-5-octan-2-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methyl-5-octan-2-yl-1,3,4-thiadiazole
PubChem CID137473125
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name2-methyl-5-octan-2-yl-1,3,4-thiadiazole
SMILESCCCCCCC(C)c1nnc(C)s1
InChIInChI=1S/C11H20N2S/c1-4-5-6-7-8-9(2)11-13-12-10(3)14-11/h9H,4-8H2,1-3H3
InChIKeyXPVWXSTXGYSMBM-UHFFFAOYSA-N
XLogP3.92
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-5-octan-2-yl-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-methyl-5-octan-2-yl-1,3,4-thiadiazole?
The IUPAC name of 2-methyl-5-octan-2-yl-1,3,4-thiadiazole (CID 137473125) is 2-methyl-5-octan-2-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-methyl-5-octan-2-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-methyl-5-octan-2-yl-1,3,4-thiadiazole is CCCCCCC(C)c1nnc(C)s1.
What is the InChIKey of 2-methyl-5-octan-2-yl-1,3,4-thiadiazole?
The InChIKey is XPVWXSTXGYSMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-4-5-6-7-8-9(2)11-13-12-10(3)14-11/h9H,4-8H2,1-3H3.
What are the key properties of 2-methyl-5-octan-2-yl-1,3,4-thiadiazole?
2-methyl-5-octan-2-yl-1,3,4-thiadiazole has a molecular weight of 212.36 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-octan-2-yl-1,3,4-thiadiazole is sourced from PubChem (CID 137473125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).