3,3-ditert-butylthietane 1,1-dioxide

C11H22O2S — CID 176847723

IUPAC3,3-ditert-butylthietane 1,1-dioxide
SMILESCC(C)(C)C1(C(C)(C)C)CS(=O)(=O)C1
InChIInChI=1S/C11H22O2S/c1-9(2,3)11(10(4,5)6)7-14(12,13)8-11/h7-8H2,1-6H3
InChIKeyYCYCDLPVBNLPBT-UHFFFAOYSA-N
MW218.36 g/mol
LogP2.49
Rot. Bonds

About 3,3-ditert-butylthietane 1,1-dioxide

3,3-ditert-butylthietane 1,1-dioxide (PubChem CID 176847723) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is 3,3-ditert-butylthietane 1,1-dioxide.

Molecular Properties

Compound Name3,3-ditert-butylthietane 1,1-dioxide
PubChem CID176847723
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC Name3,3-ditert-butylthietane 1,1-dioxide
SMILESCC(C)(C)C1(C(C)(C)C)CS(=O)(=O)C1
InChIInChI=1S/C11H22O2S/c1-9(2,3)11(10(4,5)6)7-14(12,13)8-11/h7-8H2,1-6H3
InChIKeyYCYCDLPVBNLPBT-UHFFFAOYSA-N
XLogP2.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-tert-butyl-6-fluoro-2λ6-thiaspiro[3.3]heptane 2,2-dioxide
CID 162475455
3,3,5,5-tetramethyl-1,4-thiazinane 1,1-dioxide
CID 21394477
3-(1,1-difluoroethyl)-3-isocyanatothietane 1,1-dioxide
CID 105464722
(3aS,6aR)-2-tert-butyl-3a,6a-diethyl-4,6-dihydrothieno[3,4-d][1,3,2]dioxaborole 5,5-dioxide
CID 174104234
5-tert-butyl-6-(2,2-dimethylpropyl)-2λ6-thia-5-azaspiro[3.4]octane 2,2-dioxide
CID 138605207
7-propan-2-yl-2λ6-thiaspiro[3.5]nonane 2,2-dioxide
CID 137390183
6-(2,2-dimethylpropyl)-7-methyl-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
CID 138605230
3-[(2-methylpropan-2-yl)oxy]thietane 1,1-dioxide
CID 171454190
2-tert-butyl-N-(3-methyl-1,1-dioxothietan-3-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 176866330
7-iodo-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
CID 170116350
4,4-difluoro-3-methyl-1,1-dioxothiolan-3-amine
CID 105441489
6,6-di(propan-2-yl)-2λ6-thiaspiro[3.3]heptane 2,2-dioxide
CID 59161517

Frequently Asked Questions

What is the IUPAC name of 3,3-ditert-butylthietane 1,1-dioxide?
The IUPAC name of 3,3-ditert-butylthietane 1,1-dioxide (CID 176847723) is 3,3-ditert-butylthietane 1,1-dioxide.
What is the SMILES notation for 3,3-ditert-butylthietane 1,1-dioxide?
The canonical SMILES for 3,3-ditert-butylthietane 1,1-dioxide is CC(C)(C)C1(C(C)(C)C)CS(=O)(=O)C1.
What is the InChIKey of 3,3-ditert-butylthietane 1,1-dioxide?
The InChIKey is YCYCDLPVBNLPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2S/c1-9(2,3)11(10(4,5)6)7-14(12,13)8-11/h7-8H2,1-6H3.
What are the key properties of 3,3-ditert-butylthietane 1,1-dioxide?
3,3-ditert-butylthietane 1,1-dioxide has a molecular weight of 218.36 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-ditert-butylthietane 1,1-dioxide is sourced from PubChem (CID 176847723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).