3-tert-butyloxetane;3-tert-butylthietane 1,1-dioxide

C14H28O3S — CID 160736538

IUPAC3-tert-butyloxetane;3-tert-butylthietane 1,1-dioxide
SMILESCC(C)(C)C1COC1.CC(C)(C)C1CS(=O)(=O)C1
InChIInChI=1S/C7H14O2S.C7H14O/c1-7(2,3)6-4-10(8,9)5-6;1-7(2,3)6-4-8-5-6/h6H,4-5H2,1-3H3;6H,4-5H2,1-3H3
InChIKeyRVAHZQUHSXDSRF-UHFFFAOYSA-N
MW276.44 g/mol
LogP2.76
Rot. Bonds

About 3-tert-butyloxetane;3-tert-butylthietane 1,1-dioxide

3-tert-butyloxetane;3-tert-butylthietane 1,1-dioxide (PubChem CID 160736538) has the molecular formula C14H28O3S and a molecular weight of 276.44 g/mol. Its IUPAC name is 3-tert-butyloxetane;3-tert-butylthietane 1,1-dioxide.

Molecular Properties

Compound Name3-tert-butyloxetane;3-tert-butylthietane 1,1-dioxide
PubChem CID160736538
Molecular FormulaC14H28O3S
Molecular Weight276.44 g/mol
Exact Mass276.18
IUPAC Name3-tert-butyloxetane;3-tert-butylthietane 1,1-dioxide
SMILESCC(C)(C)C1COC1.CC(C)(C)C1CS(=O)(=O)C1
InChIInChI=1S/C7H14O2S.C7H14O/c1-7(2,3)6-4-10(8,9)5-6;1-7(2,3)6-4-8-5-6/h6H,4-5H2,1-3H3;6H,4-5H2,1-3H3
InChIKeyRVAHZQUHSXDSRF-UHFFFAOYSA-N
XLogP2.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.44
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methyl-3-propan-2-ylthietane 1,1-dioxide;3-propan-2-yl-3-(trifluoromethyl)oxetane
CID 160204706
3-[Difluoro(3-methylbutylsulfonyl)methyl]-3-propan-2-yloxetane
CID 164775754
3-Ethyl-3-(methylsulfonylmethyl)oxetane
CID 68471956
3-Tert-butyl-3-methylsulfonyloxetane
CID 126763965
3-(3-Methylbutylsulfonylmethyl)-3-propan-2-yloxetane
CID 140915565
2-Methylpropyl (3-propan-2-yloxetan-3-yl)methanesulfonate
CID 140915606
3-(4,4-Dimethyl-1-methylsulfonylpentan-3-yl)oxetane
CID 164830164
3-(Tert-butylsulfinylmethyl)-3-propan-2-yloxetane
CID 167638313
3-(2-Tert-butylsulfonylethyl)-3-methyloxetane
CID 160692118
3-(Tert-butylsulfonylmethyl)-3-ethyloxetane
CID 160692119

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyloxetane;3-tert-butylthietane 1,1-dioxide?
The IUPAC name of 3-tert-butyloxetane;3-tert-butylthietane 1,1-dioxide (CID 160736538) is 3-tert-butyloxetane;3-tert-butylthietane 1,1-dioxide.
What is the SMILES notation for 3-tert-butyloxetane;3-tert-butylthietane 1,1-dioxide?
The canonical SMILES for 3-tert-butyloxetane;3-tert-butylthietane 1,1-dioxide is CC(C)(C)C1COC1.CC(C)(C)C1CS(=O)(=O)C1.
What is the InChIKey of 3-tert-butyloxetane;3-tert-butylthietane 1,1-dioxide?
The InChIKey is RVAHZQUHSXDSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S.C7H14O/c1-7(2,3)6-4-10(8,9)5-6;1-7(2,3)6-4-8-5-6/h6H,4-5H2,1-3H3;6H,4-5H2,1-3H3.
What are the key properties of 3-tert-butyloxetane;3-tert-butylthietane 1,1-dioxide?
3-tert-butyloxetane;3-tert-butylthietane 1,1-dioxide has a molecular weight of 276.44 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyloxetane;3-tert-butylthietane 1,1-dioxide is sourced from PubChem (CID 160736538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).