1-tert-butyl-3-(methylsulfonylmethyl)azetidine

C9H19NO2S — CID 147417340

IUPAC1-tert-butyl-3-(methylsulfonylmethyl)azetidine
SMILESCC(C)(C)N1CC(CS(C)(=O)=O)C1
InChIInChI=1S/C9H19NO2S/c1-9(2,3)10-5-8(6-10)7-13(4,11)12/h8H,5-7H2,1-4H3
InChIKeyDRUDEWLRITXODQ-UHFFFAOYSA-N
MW205.32 g/mol
LogP0.76
Rot. Bonds2

About 1-tert-butyl-3-(methylsulfonylmethyl)azetidine

1-tert-butyl-3-(methylsulfonylmethyl)azetidine (PubChem CID 147417340) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is 1-tert-butyl-3-(methylsulfonylmethyl)azetidine.

Molecular Properties

Compound Name1-tert-butyl-3-(methylsulfonylmethyl)azetidine
PubChem CID147417340
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name1-tert-butyl-3-(methylsulfonylmethyl)azetidine
SMILESCC(C)(C)N1CC(CS(C)(=O)=O)C1
InChIInChI=1S/C9H19NO2S/c1-9(2,3)10-5-8(6-10)7-13(4,11)12/h8H,5-7H2,1-4H3
InChIKeyDRUDEWLRITXODQ-UHFFFAOYSA-N
XLogP0.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(methylsulfonylmethyl)azetidine?
The IUPAC name of 1-tert-butyl-3-(methylsulfonylmethyl)azetidine (CID 147417340) is 1-tert-butyl-3-(methylsulfonylmethyl)azetidine.
What is the SMILES notation for 1-tert-butyl-3-(methylsulfonylmethyl)azetidine?
The canonical SMILES for 1-tert-butyl-3-(methylsulfonylmethyl)azetidine is CC(C)(C)N1CC(CS(C)(=O)=O)C1.
What is the InChIKey of 1-tert-butyl-3-(methylsulfonylmethyl)azetidine?
The InChIKey is DRUDEWLRITXODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-9(2,3)10-5-8(6-10)7-13(4,11)12/h8H,5-7H2,1-4H3.
What are the key properties of 1-tert-butyl-3-(methylsulfonylmethyl)azetidine?
1-tert-butyl-3-(methylsulfonylmethyl)azetidine has a molecular weight of 205.32 g/mol, XLogP of 0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(methylsulfonylmethyl)azetidine is sourced from PubChem (CID 147417340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).