3-tert-butylsulfonyl-1-methylazetidine

C8H17NO2S — CID 59522773

IUPAC3-tert-butylsulfonyl-1-methylazetidine
SMILESCN1CC(S(=O)(=O)C(C)(C)C)C1
InChIInChI=1S/C8H17NO2S/c1-8(2,3)12(10,11)7-5-9(4)6-7/h7H,5-6H2,1-4H3
InChIKeyZHVGIZQMABIDNJ-UHFFFAOYSA-N
MW191.30 g/mol
LogP0.51
Rot. Bonds1

About 3-tert-butylsulfonyl-1-methylazetidine

3-tert-butylsulfonyl-1-methylazetidine (PubChem CID 59522773) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 3-tert-butylsulfonyl-1-methylazetidine.

Molecular Properties

Compound Name3-tert-butylsulfonyl-1-methylazetidine
PubChem CID59522773
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name3-tert-butylsulfonyl-1-methylazetidine
SMILESCN1CC(S(=O)(=O)C(C)(C)C)C1
InChIInChI=1S/C8H17NO2S/c1-8(2,3)12(10,11)7-5-9(4)6-7/h7H,5-6H2,1-4H3
InChIKeyZHVGIZQMABIDNJ-UHFFFAOYSA-N
XLogP0.51
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfonyl-1-methylazetidine?
The IUPAC name of 3-tert-butylsulfonyl-1-methylazetidine (CID 59522773) is 3-tert-butylsulfonyl-1-methylazetidine.
What is the SMILES notation for 3-tert-butylsulfonyl-1-methylazetidine?
The canonical SMILES for 3-tert-butylsulfonyl-1-methylazetidine is CN1CC(S(=O)(=O)C(C)(C)C)C1.
What is the InChIKey of 3-tert-butylsulfonyl-1-methylazetidine?
The InChIKey is ZHVGIZQMABIDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-8(2,3)12(10,11)7-5-9(4)6-7/h7H,5-6H2,1-4H3.
What are the key properties of 3-tert-butylsulfonyl-1-methylazetidine?
3-tert-butylsulfonyl-1-methylazetidine has a molecular weight of 191.30 g/mol, XLogP of 0.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfonyl-1-methylazetidine is sourced from PubChem (CID 59522773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).