2,5-dioctyl-1,3,4-thiadiazole

C18H34N2S — CID 18332293

IUPAC2,5-dioctyl-1,3,4-thiadiazole
SMILESCCCCCCCCc1nnc(CCCCCCCC)s1
InChIInChI=1S/C18H34N2S/c1-3-5-7-9-11-13-15-17-19-20-18(21-17)16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKeyQGHIQKORVMHXBD-UHFFFAOYSA-N
MW310.55 g/mol
LogP6.34
Rot. Bonds14

About 2,5-dioctyl-1,3,4-thiadiazole

2,5-dioctyl-1,3,4-thiadiazole (PubChem CID 18332293) has the molecular formula C18H34N2S and a molecular weight of 310.55 g/mol. Its IUPAC name is 2,5-dioctyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2,5-dioctyl-1,3,4-thiadiazole
PubChem CID18332293
Molecular FormulaC18H34N2S
Molecular Weight310.55 g/mol
Exact Mass310.24
IUPAC Name2,5-dioctyl-1,3,4-thiadiazole
SMILESCCCCCCCCc1nnc(CCCCCCCC)s1
InChIInChI=1S/C18H34N2S/c1-3-5-7-9-11-13-15-17-19-20-18(21-17)16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKeyQGHIQKORVMHXBD-UHFFFAOYSA-N
XLogP6.34
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.55
LogP ≤ 56.34
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 2,5-dioctyl-1,3,4-thiadiazole?
The IUPAC name of 2,5-dioctyl-1,3,4-thiadiazole (CID 18332293) is 2,5-dioctyl-1,3,4-thiadiazole.
What is the SMILES notation for 2,5-dioctyl-1,3,4-thiadiazole?
The canonical SMILES for 2,5-dioctyl-1,3,4-thiadiazole is CCCCCCCCc1nnc(CCCCCCCC)s1.
What is the InChIKey of 2,5-dioctyl-1,3,4-thiadiazole?
The InChIKey is QGHIQKORVMHXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2S/c1-3-5-7-9-11-13-15-17-19-20-18(21-17)16-14-12-10-8-6-4-2/h3-16H2,1-2H3.
What are the key properties of 2,5-dioctyl-1,3,4-thiadiazole?
2,5-dioctyl-1,3,4-thiadiazole has a molecular weight of 310.55 g/mol, XLogP of 6.34, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dioctyl-1,3,4-thiadiazole is sourced from PubChem (CID 18332293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).