3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol

C12H20N2O3S — CID 106474127

IUPAC3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol
SMILESCC(C)(C)SCc1noc(C2COCCC2O)n1
InChIInChI=1S/C12H20N2O3S/c1-12(2,3)18-7-10-13-11(17-14-10)8-6-16-5-4-9(8)15/h8-9,15H,4-7H2,1-3H3
InChIKeyPYJXGWVMXCGGLG-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.97
Rot. Bonds3

About 3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol

3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol (PubChem CID 106474127) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol.

Molecular Properties

Compound Name3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol
PubChem CID106474127
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol
SMILESCC(C)(C)SCc1noc(C2COCCC2O)n1
InChIInChI=1S/C12H20N2O3S/c1-12(2,3)18-7-10-13-11(17-14-10)8-6-16-5-4-9(8)15/h8-9,15H,4-7H2,1-3H3
InChIKeyPYJXGWVMXCGGLG-UHFFFAOYSA-N
XLogP1.97
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol
CID 106474072
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)oxan-4-ol
CID 106474029
3-[3-(oxan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol
CID 106474214
3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]oxan-4-ol
CID 106474109
3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]oxan-4-ol
CID 106474101
3-[3-[(6-methoxy-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-yl]oxan-4-ol
CID 106474173
3-(tert-butylsulfanylmethyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900602
3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 66030405
3-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol
CID 106474163
3-(tert-butylsulfanylmethyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743452
3-(tert-butylsulfanylmethyl)-5-(2,3-dihydro-1H-indol-2-yl)-1,2,4-oxadiazole
CID 65133684
4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylthiolan-3-amine
CID 83201243

Frequently Asked Questions

What is the IUPAC name of 3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol?
The IUPAC name of 3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol (CID 106474127) is 3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol.
What is the SMILES notation for 3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol?
The canonical SMILES for 3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol is CC(C)(C)SCc1noc(C2COCCC2O)n1.
What is the InChIKey of 3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol?
The InChIKey is PYJXGWVMXCGGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-12(2,3)18-7-10-13-11(17-14-10)8-6-16-5-4-9(8)15/h8-9,15H,4-7H2,1-3H3.
What are the key properties of 3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol?
3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol has a molecular weight of 272.37 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol is sourced from PubChem (CID 106474127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).