5-butan-2-yl-3H-1,3,4-oxadiazole-2-thione

C6H10N2OS — CID 43148589

IUPAC5-butan-2-yl-3H-1,3,4-oxadiazole-2-thione
SMILESCCC(C)c1n[nH]c(=S)o1
InChIInChI=1S/C6H10N2OS/c1-3-4(2)5-7-8-6(10)9-5/h4H,3H2,1-2H3,(H,8,10)
InChIKeyUIKWIWURQXLNOB-UHFFFAOYSA-N
MW158.23 g/mol
LogP2.25
Rot. Bonds2

About 5-butan-2-yl-3H-1,3,4-oxadiazole-2-thione

5-butan-2-yl-3H-1,3,4-oxadiazole-2-thione (PubChem CID 43148589) has the molecular formula C6H10N2OS and a molecular weight of 158.23 g/mol. Its IUPAC name is 5-butan-2-yl-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-butan-2-yl-3H-1,3,4-oxadiazole-2-thione
PubChem CID43148589
Molecular FormulaC6H10N2OS
Molecular Weight158.23 g/mol
Exact Mass158.05
IUPAC Name5-butan-2-yl-3H-1,3,4-oxadiazole-2-thione
SMILESCCC(C)c1n[nH]c(=S)o1
InChIInChI=1S/C6H10N2OS/c1-3-4(2)5-7-8-6(10)9-5/h4H,3H2,1-2H3,(H,8,10)
InChIKeyUIKWIWURQXLNOB-UHFFFAOYSA-N
XLogP2.25
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.23
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-butan-2-yl-3H-1,3,4-oxadiazole-2-thione (CID 43148589) is 5-butan-2-yl-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-butan-2-yl-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-butan-2-yl-3H-1,3,4-oxadiazole-2-thione is CCC(C)c1n[nH]c(=S)o1.
What is the InChIKey of 5-butan-2-yl-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is UIKWIWURQXLNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2OS/c1-3-4(2)5-7-8-6(10)9-5/h4H,3H2,1-2H3,(H,8,10).
What are the key properties of 5-butan-2-yl-3H-1,3,4-oxadiazole-2-thione?
5-butan-2-yl-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 158.23 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 43148589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).