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

C9H16N2OS — CID 130636604

IUPAC2-tert-butyl-5-(1-methylsulfanylethyl)-1,3,4-oxadiazole
SMILESCSC(C)c1nnc(C(C)(C)C)o1
InChIInChI=1S/C9H16N2OS/c1-6(13-5)7-10-11-8(12-7)9(2,3)4/h6H,1-5H3
InChIKeyPUBHRGWOLUXEFE-UHFFFAOYSA-N
MW200.31 g/mol
LogP2.79
Rot. Bonds2

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

2-tert-butyl-5-(1-methylsulfanylethyl)-1,3,4-oxadiazole (PubChem CID 130636604) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 2-tert-butyl-5-(1-methylsulfanylethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-(1-methylsulfanylethyl)-1,3,4-oxadiazole
PubChem CID130636604
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name2-tert-butyl-5-(1-methylsulfanylethyl)-1,3,4-oxadiazole
SMILESCSC(C)c1nnc(C(C)(C)C)o1
InChIInChI=1S/C9H16N2OS/c1-6(13-5)7-10-11-8(12-7)9(2,3)4/h6H,1-5H3
InChIKeyPUBHRGWOLUXEFE-UHFFFAOYSA-N
XLogP2.79
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 52.79
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-(1-methylsulfanylethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-tert-butyl-5-(1-methylsulfanylethyl)-1,3,4-oxadiazole (CID 130636604) is 2-tert-butyl-5-(1-methylsulfanylethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-tert-butyl-5-(1-methylsulfanylethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-tert-butyl-5-(1-methylsulfanylethyl)-1,3,4-oxadiazole is CSC(C)c1nnc(C(C)(C)C)o1.
What is the InChIKey of 2-tert-butyl-5-(1-methylsulfanylethyl)-1,3,4-oxadiazole?
The InChIKey is PUBHRGWOLUXEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-6(13-5)7-10-11-8(12-7)9(2,3)4/h6H,1-5H3.
What are the key properties of 2-tert-butyl-5-(1-methylsulfanylethyl)-1,3,4-oxadiazole?
2-tert-butyl-5-(1-methylsulfanylethyl)-1,3,4-oxadiazole has a molecular weight of 200.31 g/mol, XLogP of 2.79, 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-(1-methylsulfanylethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 130636604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).