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

C11H20N2OS — CID 78850842

IUPAC5-tert-butyl-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCC(C)CSCc1noc(C(C)(C)C)n1
InChIInChI=1S/C11H20N2OS/c1-8(2)6-15-7-9-12-10(14-13-9)11(3,4)5/h8H,6-7H2,1-5H3
InChIKeyFSCUDBOGTNQBFQ-UHFFFAOYSA-N
MW228.36 g/mol
LogP3.26
Rot. Bonds4

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

5-tert-butyl-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole (PubChem CID 78850842) has the molecular formula C11H20N2OS and a molecular weight of 228.36 g/mol. Its IUPAC name is 5-tert-butyl-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-tert-butyl-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole
PubChem CID78850842
Molecular FormulaC11H20N2OS
Molecular Weight228.36 g/mol
Exact Mass228.13
IUPAC Name5-tert-butyl-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCC(C)CSCc1noc(C(C)(C)C)n1
InChIInChI=1S/C11H20N2OS/c1-8(2)6-15-7-9-12-10(14-13-9)11(3,4)5/h8H,6-7H2,1-5H3
InChIKeyFSCUDBOGTNQBFQ-UHFFFAOYSA-N
XLogP3.26
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,1,1-trifluoro-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 79798413
2-ethyl-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 113308673
5-tert-butyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
CID 130636836
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanol
CID 43502552
5-(chloromethyl)-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole
CID 65137998
[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 65138108
3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid
CID 43352518
3-(2-methylpropylsulfanylmethyl)-5-(2-piperidin-3-ylpropan-2-yl)-1,2,4-oxadiazole
CID 83197518
N-methyl-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 65137895
2-amino-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 65138167
5-tert-butyl-3-(fluoromethyl)-1,2,4-oxadiazole
CID 176864350
(5-tert-butyl-1,2,4-oxadiazol-3-yl)methanethiol
CID 151668705

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-tert-butyl-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole (CID 78850842) is 5-tert-butyl-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-tert-butyl-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-tert-butyl-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole is CC(C)CSCc1noc(C(C)(C)C)n1.
What is the InChIKey of 5-tert-butyl-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole?
The InChIKey is FSCUDBOGTNQBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2OS/c1-8(2)6-15-7-9-12-10(14-13-9)11(3,4)5/h8H,6-7H2,1-5H3.
What are the key properties of 5-tert-butyl-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole?
5-tert-butyl-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole has a molecular weight of 228.36 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 78850842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).