2-methyl-5-tridecyl-1,3,4-thiadiazole

C16H30N2S — CID 23346374

IUPAC2-methyl-5-tridecyl-1,3,4-thiadiazole
SMILESCCCCCCCCCCCCCc1nnc(C)s1
InChIInChI=1S/C16H30N2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-18-17-15(2)19-16/h3-14H2,1-2H3
InChIKeyVKORDEHBAISSEV-UHFFFAOYSA-N
MW282.50 g/mol
LogP5.70
Rot. Bonds12

About 2-methyl-5-tridecyl-1,3,4-thiadiazole

2-methyl-5-tridecyl-1,3,4-thiadiazole (PubChem CID 23346374) has the molecular formula C16H30N2S and a molecular weight of 282.50 g/mol. Its IUPAC name is 2-methyl-5-tridecyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methyl-5-tridecyl-1,3,4-thiadiazole
PubChem CID23346374
Molecular FormulaC16H30N2S
Molecular Weight282.50 g/mol
Exact Mass282.21
IUPAC Name2-methyl-5-tridecyl-1,3,4-thiadiazole
SMILESCCCCCCCCCCCCCc1nnc(C)s1
InChIInChI=1S/C16H30N2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-18-17-15(2)19-16/h3-14H2,1-2H3
InChIKeyVKORDEHBAISSEV-UHFFFAOYSA-N
XLogP5.70
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.50
LogP ≤ 55.70
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-methyl-5-tridecyl-1,3,4-thiadiazole?
The IUPAC name of 2-methyl-5-tridecyl-1,3,4-thiadiazole (CID 23346374) is 2-methyl-5-tridecyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-methyl-5-tridecyl-1,3,4-thiadiazole?
The canonical SMILES for 2-methyl-5-tridecyl-1,3,4-thiadiazole is CCCCCCCCCCCCCc1nnc(C)s1.
What is the InChIKey of 2-methyl-5-tridecyl-1,3,4-thiadiazole?
The InChIKey is VKORDEHBAISSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-18-17-15(2)19-16/h3-14H2,1-2H3.
What are the key properties of 2-methyl-5-tridecyl-1,3,4-thiadiazole?
2-methyl-5-tridecyl-1,3,4-thiadiazole has a molecular weight of 282.50 g/mol, XLogP of 5.70, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-tridecyl-1,3,4-thiadiazole is sourced from PubChem (CID 23346374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).