5-methyl-3-(3-methylnonan-3-yl)-1,2,4-thiadiazole

C13H24N2S — CID 129140913

IUPAC5-methyl-3-(3-methylnonan-3-yl)-1,2,4-thiadiazole
SMILESCCCCCCC(C)(CC)c1nsc(C)n1
InChIInChI=1S/C13H24N2S/c1-5-7-8-9-10-13(4,6-2)12-14-11(3)16-15-12/h5-10H2,1-4H3
InChIKeyORBNFDVNDRGEMD-UHFFFAOYSA-N
MW240.42 g/mol
LogP4.48
Rot. Bonds7

About 5-methyl-3-(3-methylnonan-3-yl)-1,2,4-thiadiazole

5-methyl-3-(3-methylnonan-3-yl)-1,2,4-thiadiazole (PubChem CID 129140913) has the molecular formula C13H24N2S and a molecular weight of 240.42 g/mol. Its IUPAC name is 5-methyl-3-(3-methylnonan-3-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-methyl-3-(3-methylnonan-3-yl)-1,2,4-thiadiazole
PubChem CID129140913
Molecular FormulaC13H24N2S
Molecular Weight240.42 g/mol
Exact Mass240.17
IUPAC Name5-methyl-3-(3-methylnonan-3-yl)-1,2,4-thiadiazole
SMILESCCCCCCC(C)(CC)c1nsc(C)n1
InChIInChI=1S/C13H24N2S/c1-5-7-8-9-10-13(4,6-2)12-14-11(3)16-15-12/h5-10H2,1-4H3
InChIKeyORBNFDVNDRGEMD-UHFFFAOYSA-N
XLogP4.48
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(3-methylnonan-3-yl)-1,2,4-thiadiazole?
The IUPAC name of 5-methyl-3-(3-methylnonan-3-yl)-1,2,4-thiadiazole (CID 129140913) is 5-methyl-3-(3-methylnonan-3-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-methyl-3-(3-methylnonan-3-yl)-1,2,4-thiadiazole?
The canonical SMILES for 5-methyl-3-(3-methylnonan-3-yl)-1,2,4-thiadiazole is CCCCCCC(C)(CC)c1nsc(C)n1.
What is the InChIKey of 5-methyl-3-(3-methylnonan-3-yl)-1,2,4-thiadiazole?
The InChIKey is ORBNFDVNDRGEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2S/c1-5-7-8-9-10-13(4,6-2)12-14-11(3)16-15-12/h5-10H2,1-4H3.
What are the key properties of 5-methyl-3-(3-methylnonan-3-yl)-1,2,4-thiadiazole?
5-methyl-3-(3-methylnonan-3-yl)-1,2,4-thiadiazole has a molecular weight of 240.42 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(3-methylnonan-3-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 129140913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).