2-(tert-butylsulfonylmethyl)-3-methyloxirane

C8H16O3S — CID 14224805

IUPAC2-(tert-butylsulfonylmethyl)-3-methyloxirane
SMILESCC1OC1CS(=O)(=O)C(C)(C)C
InChIInChI=1S/C8H16O3S/c1-6-7(11-6)5-12(9,10)8(2,3)4/h6-7H,5H2,1-4H3
InChIKeyXGBVBBCGBDOAFK-UHFFFAOYSA-N
MW192.28 g/mol
LogP0.99
Rot. Bonds2

About 2-(tert-butylsulfonylmethyl)-3-methyloxirane

2-(tert-butylsulfonylmethyl)-3-methyloxirane (PubChem CID 14224805) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is 2-(tert-butylsulfonylmethyl)-3-methyloxirane.

Molecular Properties

Compound Name2-(tert-butylsulfonylmethyl)-3-methyloxirane
PubChem CID14224805
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Name2-(tert-butylsulfonylmethyl)-3-methyloxirane
SMILESCC1OC1CS(=O)(=O)C(C)(C)C
InChIInChI=1S/C8H16O3S/c1-6-7(11-6)5-12(9,10)8(2,3)4/h6-7H,5H2,1-4H3
InChIKeyXGBVBBCGBDOAFK-UHFFFAOYSA-N
XLogP0.99
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfonylmethyl)-3-methyloxirane?
The IUPAC name of 2-(tert-butylsulfonylmethyl)-3-methyloxirane (CID 14224805) is 2-(tert-butylsulfonylmethyl)-3-methyloxirane.
What is the SMILES notation for 2-(tert-butylsulfonylmethyl)-3-methyloxirane?
The canonical SMILES for 2-(tert-butylsulfonylmethyl)-3-methyloxirane is CC1OC1CS(=O)(=O)C(C)(C)C.
What is the InChIKey of 2-(tert-butylsulfonylmethyl)-3-methyloxirane?
The InChIKey is XGBVBBCGBDOAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-6-7(11-6)5-12(9,10)8(2,3)4/h6-7H,5H2,1-4H3.
What are the key properties of 2-(tert-butylsulfonylmethyl)-3-methyloxirane?
2-(tert-butylsulfonylmethyl)-3-methyloxirane has a molecular weight of 192.28 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfonylmethyl)-3-methyloxirane is sourced from PubChem (CID 14224805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).