5-nonyl-3H-1,3,4-oxadiazole-2-thione

C11H20N2OS — CID 10988022

IUPAC5-nonyl-3H-1,3,4-oxadiazole-2-thione
SMILESCCCCCCCCCc1n[nH]c(=S)o1
InChIInChI=1S/C11H20N2OS/c1-2-3-4-5-6-7-8-9-10-12-13-11(15)14-10/h2-9H2,1H3,(H,13,15)
InChIKeySIOPKKJUJKKXPU-UHFFFAOYSA-N
MW228.36 g/mol
LogP4.03
Rot. Bonds8

About 5-nonyl-3H-1,3,4-oxadiazole-2-thione

5-nonyl-3H-1,3,4-oxadiazole-2-thione (PubChem CID 10988022) has the molecular formula C11H20N2OS and a molecular weight of 228.36 g/mol. Its IUPAC name is 5-nonyl-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-nonyl-3H-1,3,4-oxadiazole-2-thione
PubChem CID10988022
Molecular FormulaC11H20N2OS
Molecular Weight228.36 g/mol
Exact Mass228.13
IUPAC Name5-nonyl-3H-1,3,4-oxadiazole-2-thione
SMILESCCCCCCCCCc1n[nH]c(=S)o1
InChIInChI=1S/C11H20N2OS/c1-2-3-4-5-6-7-8-9-10-12-13-11(15)14-10/h2-9H2,1H3,(H,13,15)
InChIKeySIOPKKJUJKKXPU-UHFFFAOYSA-N
XLogP4.03
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nonyl-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-nonyl-3H-1,3,4-oxadiazole-2-thione (CID 10988022) is 5-nonyl-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-nonyl-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-nonyl-3H-1,3,4-oxadiazole-2-thione is CCCCCCCCCc1n[nH]c(=S)o1.
What is the InChIKey of 5-nonyl-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is SIOPKKJUJKKXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2OS/c1-2-3-4-5-6-7-8-9-10-12-13-11(15)14-10/h2-9H2,1H3,(H,13,15).
What are the key properties of 5-nonyl-3H-1,3,4-oxadiazole-2-thione?
5-nonyl-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 228.36 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nonyl-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 10988022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).