5-bromo-3-(5-methylundecan-5-yl)-1,2,4-thiadiazole

C14H25BrN2S — CID 146378563

IUPAC5-bromo-3-(5-methylundecan-5-yl)-1,2,4-thiadiazole
SMILESCCCCCCC(C)(CCCC)c1nsc(Br)n1
InChIInChI=1S/C14H25BrN2S/c1-4-6-8-9-11-14(3,10-7-5-2)12-16-13(15)18-17-12/h4-11H2,1-3H3
InChIKeyMPWCBRAMEUAKAC-UHFFFAOYSA-N
MW333.34 g/mol
LogP5.72
Rot. Bonds9

About 5-bromo-3-(5-methylundecan-5-yl)-1,2,4-thiadiazole

5-bromo-3-(5-methylundecan-5-yl)-1,2,4-thiadiazole (PubChem CID 146378563) has the molecular formula C14H25BrN2S and a molecular weight of 333.34 g/mol. Its IUPAC name is 5-bromo-3-(5-methylundecan-5-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-bromo-3-(5-methylundecan-5-yl)-1,2,4-thiadiazole
PubChem CID146378563
Molecular FormulaC14H25BrN2S
Molecular Weight333.34 g/mol
Exact Mass332.09
IUPAC Name5-bromo-3-(5-methylundecan-5-yl)-1,2,4-thiadiazole
SMILESCCCCCCC(C)(CCCC)c1nsc(Br)n1
InChIInChI=1S/C14H25BrN2S/c1-4-6-8-9-11-14(3,10-7-5-2)12-16-13(15)18-17-12/h4-11H2,1-3H3
InChIKeyMPWCBRAMEUAKAC-UHFFFAOYSA-N
XLogP5.72
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.34
LogP ≤ 55.72
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-bromo-3-(5-methylundecan-5-yl)-1,2,4-thiadiazole?
The IUPAC name of 5-bromo-3-(5-methylundecan-5-yl)-1,2,4-thiadiazole (CID 146378563) is 5-bromo-3-(5-methylundecan-5-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-bromo-3-(5-methylundecan-5-yl)-1,2,4-thiadiazole?
The canonical SMILES for 5-bromo-3-(5-methylundecan-5-yl)-1,2,4-thiadiazole is CCCCCCC(C)(CCCC)c1nsc(Br)n1.
What is the InChIKey of 5-bromo-3-(5-methylundecan-5-yl)-1,2,4-thiadiazole?
The InChIKey is MPWCBRAMEUAKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrN2S/c1-4-6-8-9-11-14(3,10-7-5-2)12-16-13(15)18-17-12/h4-11H2,1-3H3.
What are the key properties of 5-bromo-3-(5-methylundecan-5-yl)-1,2,4-thiadiazole?
5-bromo-3-(5-methylundecan-5-yl)-1,2,4-thiadiazole has a molecular weight of 333.34 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(5-methylundecan-5-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 146378563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).