2-(1-adamantyl)-5-methylsulfanyl-1,3,4-oxadiazole

C13H18N2OS — CID 86187028

IUPAC2-(1-adamantyl)-5-methylsulfanyl-1,3,4-oxadiazole
SMILESCSc1nnc(C23CC4CC(CC(C4)C2)C3)o1
InChIInChI=1S/C13H18N2OS/c1-17-12-15-14-11(16-12)13-5-8-2-9(6-13)4-10(3-8)7-13/h8-10H,2-7H2,1H3
InChIKeyAUBZWURJLLOXNZ-UHFFFAOYSA-N
MW250.37 g/mol
LogP3.26
Rot. Bonds2

About 2-(1-adamantyl)-5-methylsulfanyl-1,3,4-oxadiazole

2-(1-adamantyl)-5-methylsulfanyl-1,3,4-oxadiazole (PubChem CID 86187028) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-(1-adamantyl)-5-methylsulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-adamantyl)-5-methylsulfanyl-1,3,4-oxadiazole
PubChem CID86187028
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name2-(1-adamantyl)-5-methylsulfanyl-1,3,4-oxadiazole
SMILESCSc1nnc(C23CC4CC(CC(C4)C2)C3)o1
InChIInChI=1S/C13H18N2OS/c1-17-12-15-14-11(16-12)13-5-8-2-9(6-13)4-10(3-8)7-13/h8-10H,2-7H2,1H3
InChIKeyAUBZWURJLLOXNZ-UHFFFAOYSA-N
XLogP3.26
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-5-methylsulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-(1-adamantyl)-5-methylsulfanyl-1,3,4-oxadiazole (CID 86187028) is 2-(1-adamantyl)-5-methylsulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-adamantyl)-5-methylsulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-adamantyl)-5-methylsulfanyl-1,3,4-oxadiazole is CSc1nnc(C23CC4CC(CC(C4)C2)C3)o1.
What is the InChIKey of 2-(1-adamantyl)-5-methylsulfanyl-1,3,4-oxadiazole?
The InChIKey is AUBZWURJLLOXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-17-12-15-14-11(16-12)13-5-8-2-9(6-13)4-10(3-8)7-13/h8-10H,2-7H2,1H3.
What are the key properties of 2-(1-adamantyl)-5-methylsulfanyl-1,3,4-oxadiazole?
2-(1-adamantyl)-5-methylsulfanyl-1,3,4-oxadiazole has a molecular weight of 250.37 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-5-methylsulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 86187028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).