4,5-dipentylthiadiazole

C12H22N2S — CID 70024521

IUPAC4,5-dipentylthiadiazole
SMILESCCCCCc1nnsc1CCCCC
InChIInChI=1S/C12H22N2S/c1-3-5-7-9-11-12(15-14-13-11)10-8-6-4-2/h3-10H2,1-2H3
InChIKeyQZGJTOJBNUQVHT-UHFFFAOYSA-N
MW226.39 g/mol
LogP4.00
Rot. Bonds8

About 4,5-dipentylthiadiazole

4,5-dipentylthiadiazole (PubChem CID 70024521) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 4,5-dipentylthiadiazole.

Molecular Properties

Compound Name4,5-dipentylthiadiazole
PubChem CID70024521
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name4,5-dipentylthiadiazole
SMILESCCCCCc1nnsc1CCCCC
InChIInChI=1S/C12H22N2S/c1-3-5-7-9-11-12(15-14-13-11)10-8-6-4-2/h3-10H2,1-2H3
InChIKeyQZGJTOJBNUQVHT-UHFFFAOYSA-N
XLogP4.00
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 54.00
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 4,5-dipentylthiadiazole?
The IUPAC name of 4,5-dipentylthiadiazole (CID 70024521) is 4,5-dipentylthiadiazole.
What is the SMILES notation for 4,5-dipentylthiadiazole?
The canonical SMILES for 4,5-dipentylthiadiazole is CCCCCc1nnsc1CCCCC.
What is the InChIKey of 4,5-dipentylthiadiazole?
The InChIKey is QZGJTOJBNUQVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-3-5-7-9-11-12(15-14-13-11)10-8-6-4-2/h3-10H2,1-2H3.
What are the key properties of 4,5-dipentylthiadiazole?
4,5-dipentylthiadiazole has a molecular weight of 226.39 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dipentylthiadiazole is sourced from PubChem (CID 70024521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).