3-tert-butyl-3-methoxythietane 1,1-dioxide

C8H16O3S — CID 126764356

IUPAC3-tert-butyl-3-methoxythietane 1,1-dioxide
SMILESCOC1(C(C)(C)C)CS(=O)(=O)C1
InChIInChI=1S/C8H16O3S/c1-7(2,3)8(11-4)5-12(9,10)6-8/h5-6H2,1-4H3
InChIKeyBLLSIATVNDPUTK-UHFFFAOYSA-N
MW192.28 g/mol
LogP0.85
Rot. Bonds1

About 3-tert-butyl-3-methoxythietane 1,1-dioxide

3-tert-butyl-3-methoxythietane 1,1-dioxide (PubChem CID 126764356) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is 3-tert-butyl-3-methoxythietane 1,1-dioxide.

Molecular Properties

Compound Name3-tert-butyl-3-methoxythietane 1,1-dioxide
PubChem CID126764356
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Name3-tert-butyl-3-methoxythietane 1,1-dioxide
SMILESCOC1(C(C)(C)C)CS(=O)(=O)C1
InChIInChI=1S/C8H16O3S/c1-7(2,3)8(11-4)5-12(9,10)6-8/h5-6H2,1-4H3
InChIKeyBLLSIATVNDPUTK-UHFFFAOYSA-N
XLogP0.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-3-methoxythietane 1,1-dioxide?
The IUPAC name of 3-tert-butyl-3-methoxythietane 1,1-dioxide (CID 126764356) is 3-tert-butyl-3-methoxythietane 1,1-dioxide.
What is the SMILES notation for 3-tert-butyl-3-methoxythietane 1,1-dioxide?
The canonical SMILES for 3-tert-butyl-3-methoxythietane 1,1-dioxide is COC1(C(C)(C)C)CS(=O)(=O)C1.
What is the InChIKey of 3-tert-butyl-3-methoxythietane 1,1-dioxide?
The InChIKey is BLLSIATVNDPUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-7(2,3)8(11-4)5-12(9,10)6-8/h5-6H2,1-4H3.
What are the key properties of 3-tert-butyl-3-methoxythietane 1,1-dioxide?
3-tert-butyl-3-methoxythietane 1,1-dioxide has a molecular weight of 192.28 g/mol, XLogP of 0.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3-methoxythietane 1,1-dioxide is sourced from PubChem (CID 126764356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).