2-tridecan-7-yl-1,3,4-thiadiazole

C15H28N2S — CID 126513101

IUPAC2-tridecan-7-yl-1,3,4-thiadiazole
SMILESCCCCCCC(CCCCCC)c1nncs1
InChIInChI=1S/C15H28N2S/c1-3-5-7-9-11-14(12-10-8-6-4-2)15-17-16-13-18-15/h13-14H,3-12H2,1-2H3
InChIKeyCOKPYNXGMWHAQS-UHFFFAOYSA-N
MW268.47 g/mol
LogP5.56
Rot. Bonds11

About 2-tridecan-7-yl-1,3,4-thiadiazole

2-tridecan-7-yl-1,3,4-thiadiazole (PubChem CID 126513101) has the molecular formula C15H28N2S and a molecular weight of 268.47 g/mol. Its IUPAC name is 2-tridecan-7-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-tridecan-7-yl-1,3,4-thiadiazole
PubChem CID126513101
Molecular FormulaC15H28N2S
Molecular Weight268.47 g/mol
Exact Mass268.20
IUPAC Name2-tridecan-7-yl-1,3,4-thiadiazole
SMILESCCCCCCC(CCCCCC)c1nncs1
InChIInChI=1S/C15H28N2S/c1-3-5-7-9-11-14(12-10-8-6-4-2)15-17-16-13-18-15/h13-14H,3-12H2,1-2H3
InChIKeyCOKPYNXGMWHAQS-UHFFFAOYSA-N
XLogP5.56
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.47
LogP ≤ 55.56
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-tridecan-7-yl-1,3,4-thiadiazole?
The IUPAC name of 2-tridecan-7-yl-1,3,4-thiadiazole (CID 126513101) is 2-tridecan-7-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-tridecan-7-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-tridecan-7-yl-1,3,4-thiadiazole is CCCCCCC(CCCCCC)c1nncs1.
What is the InChIKey of 2-tridecan-7-yl-1,3,4-thiadiazole?
The InChIKey is COKPYNXGMWHAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2S/c1-3-5-7-9-11-14(12-10-8-6-4-2)15-17-16-13-18-15/h13-14H,3-12H2,1-2H3.
What are the key properties of 2-tridecan-7-yl-1,3,4-thiadiazole?
2-tridecan-7-yl-1,3,4-thiadiazole has a molecular weight of 268.47 g/mol, XLogP of 5.56, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tridecan-7-yl-1,3,4-thiadiazole is sourced from PubChem (CID 126513101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).