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

C8H14N2OS — CID 130678733

IUPAC2-tert-butyl-5-(methylsulfanylmethyl)-1,3,4-oxadiazole
SMILESCSCc1nnc(C(C)(C)C)o1
InChIInChI=1S/C8H14N2OS/c1-8(2,3)7-10-9-6(11-7)5-12-4/h5H2,1-4H3
InChIKeyOLYMXNJNEVAUDF-UHFFFAOYSA-N
MW186.28 g/mol
LogP2.23
Rot. Bonds2

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

2-tert-butyl-5-(methylsulfanylmethyl)-1,3,4-oxadiazole (PubChem CID 130678733) has the molecular formula C8H14N2OS and a molecular weight of 186.28 g/mol. Its IUPAC name is 2-tert-butyl-5-(methylsulfanylmethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-(methylsulfanylmethyl)-1,3,4-oxadiazole
PubChem CID130678733
Molecular FormulaC8H14N2OS
Molecular Weight186.28 g/mol
Exact Mass186.08
IUPAC Name2-tert-butyl-5-(methylsulfanylmethyl)-1,3,4-oxadiazole
SMILESCSCc1nnc(C(C)(C)C)o1
InChIInChI=1S/C8H14N2OS/c1-8(2,3)7-10-9-6(11-7)5-12-4/h5H2,1-4H3
InChIKeyOLYMXNJNEVAUDF-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 2-tert-butyl-5-(methylsulfanylmethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-tert-butyl-5-(methylsulfanylmethyl)-1,3,4-oxadiazole (CID 130678733) is 2-tert-butyl-5-(methylsulfanylmethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-tert-butyl-5-(methylsulfanylmethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-tert-butyl-5-(methylsulfanylmethyl)-1,3,4-oxadiazole is CSCc1nnc(C(C)(C)C)o1.
What is the InChIKey of 2-tert-butyl-5-(methylsulfanylmethyl)-1,3,4-oxadiazole?
The InChIKey is OLYMXNJNEVAUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2OS/c1-8(2,3)7-10-9-6(11-7)5-12-4/h5H2,1-4H3.
What are the key properties of 2-tert-butyl-5-(methylsulfanylmethyl)-1,3,4-oxadiazole?
2-tert-butyl-5-(methylsulfanylmethyl)-1,3,4-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 2-tert-butyl-5-(methylsulfanylmethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 130678733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).