(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl methanesulfonate

C8H14N2O4S — CID 135204657

IUPAC(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl methanesulfonate
SMILESCC(C)(C)c1nc(COS(C)(=O)=O)no1
InChIInChI=1S/C8H14N2O4S/c1-8(2,3)7-9-6(10-14-7)5-13-15(4,11)12/h5H2,1-4H3
InChIKeyMSPSWZNZHSRIJJ-UHFFFAOYSA-N
MW234.28 g/mol
LogP0.84
Rot. Bonds3

About (5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl methanesulfonate

(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl methanesulfonate (PubChem CID 135204657) has the molecular formula C8H14N2O4S and a molecular weight of 234.28 g/mol. Its IUPAC name is (5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl methanesulfonate
PubChem CID135204657
Molecular FormulaC8H14N2O4S
Molecular Weight234.28 g/mol
Exact Mass234.07
IUPAC Name(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl methanesulfonate
SMILESCC(C)(C)c1nc(COS(C)(=O)=O)no1
InChIInChI=1S/C8H14N2O4S/c1-8(2,3)7-9-6(10-14-7)5-13-15(4,11)12/h5H2,1-4H3
InChIKeyMSPSWZNZHSRIJJ-UHFFFAOYSA-N
XLogP0.84
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl methanesulfonate?
The IUPAC name of (5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl methanesulfonate (CID 135204657) is (5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl methanesulfonate.
What is the SMILES notation for (5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl methanesulfonate?
The canonical SMILES for (5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl methanesulfonate is CC(C)(C)c1nc(COS(C)(=O)=O)no1.
What is the InChIKey of (5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl methanesulfonate?
The InChIKey is MSPSWZNZHSRIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O4S/c1-8(2,3)7-9-6(10-14-7)5-13-15(4,11)12/h5H2,1-4H3.
What are the key properties of (5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl methanesulfonate?
(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl methanesulfonate has a molecular weight of 234.28 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl methanesulfonate is sourced from PubChem (CID 135204657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).