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

C8H14N2OS — CID 130636836

IUPAC5-tert-butyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCSCc1noc(C(C)(C)C)n1
InChIInChI=1S/C8H14N2OS/c1-8(2,3)7-9-6(5-12-4)10-11-7/h5H2,1-4H3
InChIKeyYBCHVMIPVSXLMN-UHFFFAOYSA-N
MW186.28 g/mol
LogP2.23
Rot. Bonds2

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

5-tert-butyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole (PubChem CID 130636836) has the molecular formula C8H14N2OS and a molecular weight of 186.28 g/mol. Its IUPAC name is 5-tert-butyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-tert-butyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
PubChem CID130636836
Molecular FormulaC8H14N2OS
Molecular Weight186.28 g/mol
Exact Mass186.08
IUPAC Name5-tert-butyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCSCc1noc(C(C)(C)C)n1
InChIInChI=1S/C8H14N2OS/c1-8(2,3)7-9-6(5-12-4)10-11-7/h5H2,1-4H3
InChIKeyYBCHVMIPVSXLMN-UHFFFAOYSA-N
XLogP2.23
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-tert-butyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole (CID 130636836) is 5-tert-butyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-tert-butyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-tert-butyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole is CSCc1noc(C(C)(C)C)n1.
What is the InChIKey of 5-tert-butyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole?
The InChIKey is YBCHVMIPVSXLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2OS/c1-8(2,3)7-9-6(5-12-4)10-11-7/h5H2,1-4H3.
What are the key properties of 5-tert-butyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole?
5-tert-butyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole has a molecular weight of 186.28 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 130636836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).