2-tert-butyl-5-(2-methylsulfanylethyl)-1,3,4-oxadiazole

C9H16N2OS — CID 135265129

IUPAC2-tert-butyl-5-(2-methylsulfanylethyl)-1,3,4-oxadiazole
SMILESCSCCc1nnc(C(C)(C)C)o1
InChIInChI=1S/C9H16N2OS/c1-9(2,3)8-11-10-7(12-8)5-6-13-4/h5-6H2,1-4H3
InChIKeyHYVWRHRIIUMDOV-UHFFFAOYSA-N
MW200.31 g/mol
LogP2.27
Rot. Bonds3

About 2-tert-butyl-5-(2-methylsulfanylethyl)-1,3,4-oxadiazole

2-tert-butyl-5-(2-methylsulfanylethyl)-1,3,4-oxadiazole (PubChem CID 135265129) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 2-tert-butyl-5-(2-methylsulfanylethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-(2-methylsulfanylethyl)-1,3,4-oxadiazole
PubChem CID135265129
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name2-tert-butyl-5-(2-methylsulfanylethyl)-1,3,4-oxadiazole
SMILESCSCCc1nnc(C(C)(C)C)o1
InChIInChI=1S/C9H16N2OS/c1-9(2,3)8-11-10-7(12-8)5-6-13-4/h5-6H2,1-4H3
InChIKeyHYVWRHRIIUMDOV-UHFFFAOYSA-N
XLogP2.27
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(2-methylsulfanylethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-tert-butyl-5-(2-methylsulfanylethyl)-1,3,4-oxadiazole (CID 135265129) is 2-tert-butyl-5-(2-methylsulfanylethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-tert-butyl-5-(2-methylsulfanylethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-tert-butyl-5-(2-methylsulfanylethyl)-1,3,4-oxadiazole is CSCCc1nnc(C(C)(C)C)o1.
What is the InChIKey of 2-tert-butyl-5-(2-methylsulfanylethyl)-1,3,4-oxadiazole?
The InChIKey is HYVWRHRIIUMDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-9(2,3)8-11-10-7(12-8)5-6-13-4/h5-6H2,1-4H3.
What are the key properties of 2-tert-butyl-5-(2-methylsulfanylethyl)-1,3,4-oxadiazole?
2-tert-butyl-5-(2-methylsulfanylethyl)-1,3,4-oxadiazole has a molecular weight of 200.31 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(2-methylsulfanylethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 135265129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).