3-(tert-butylsulfanylmethyl)-5-ethenyl-1,2,4-oxadiazole

C9H14N2OS — CID 65133849

IUPAC3-(tert-butylsulfanylmethyl)-5-ethenyl-1,2,4-oxadiazole
SMILESC=Cc1nc(CSC(C)(C)C)no1
InChIInChI=1S/C9H14N2OS/c1-5-8-10-7(11-12-8)6-13-9(2,3)4/h5H,1,6H2,2-4H3
InChIKeyVLTSKTRNFMNWHQ-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.74
Rot. Bonds3

About 3-(tert-butylsulfanylmethyl)-5-ethenyl-1,2,4-oxadiazole

3-(tert-butylsulfanylmethyl)-5-ethenyl-1,2,4-oxadiazole (PubChem CID 65133849) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 3-(tert-butylsulfanylmethyl)-5-ethenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(tert-butylsulfanylmethyl)-5-ethenyl-1,2,4-oxadiazole
PubChem CID65133849
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name3-(tert-butylsulfanylmethyl)-5-ethenyl-1,2,4-oxadiazole
SMILESC=Cc1nc(CSC(C)(C)C)no1
InChIInChI=1S/C9H14N2OS/c1-5-8-10-7(11-12-8)6-13-9(2,3)4/h5H,1,6H2,2-4H3
InChIKeyVLTSKTRNFMNWHQ-UHFFFAOYSA-N
XLogP2.74
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanol
CID 65137668
3-butyl-5-ethenyl-1,2,4-oxadiazole
CID 79405150
5-ethenyl-3-octyl-1,2,4-oxadiazole
CID 156799943
N-[2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpropan-2-amine
CID 65133677
5-ethenyl-3-(2-methylsulfanylpropan-2-yl)-1,2,4-oxadiazole
CID 130927976
6-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine
CID 65285003
4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65133793
1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65137889
3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N,4-dimethylpentan-2-amine
CID 65138099
1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 65133449
2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 65138258
3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrazin-2-amine
CID 65133735

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylsulfanylmethyl)-5-ethenyl-1,2,4-oxadiazole?
The IUPAC name of 3-(tert-butylsulfanylmethyl)-5-ethenyl-1,2,4-oxadiazole (CID 65133849) is 3-(tert-butylsulfanylmethyl)-5-ethenyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-(tert-butylsulfanylmethyl)-5-ethenyl-1,2,4-oxadiazole?
The canonical SMILES for 3-(tert-butylsulfanylmethyl)-5-ethenyl-1,2,4-oxadiazole is C=Cc1nc(CSC(C)(C)C)no1.
What is the InChIKey of 3-(tert-butylsulfanylmethyl)-5-ethenyl-1,2,4-oxadiazole?
The InChIKey is VLTSKTRNFMNWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-5-8-10-7(11-12-8)6-13-9(2,3)4/h5H,1,6H2,2-4H3.
What are the key properties of 3-(tert-butylsulfanylmethyl)-5-ethenyl-1,2,4-oxadiazole?
3-(tert-butylsulfanylmethyl)-5-ethenyl-1,2,4-oxadiazole has a molecular weight of 198.29 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylsulfanylmethyl)-5-ethenyl-1,2,4-oxadiazole is sourced from PubChem (CID 65133849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).