1-tert-butyl-3-methylsulfonylazetidine

C8H17NO2S — CID 126763961

IUPAC1-tert-butyl-3-methylsulfonylazetidine
SMILESCC(C)(C)N1CC(S(C)(=O)=O)C1
InChIInChI=1S/C8H17NO2S/c1-8(2,3)9-5-7(6-9)12(4,10)11/h7H,5-6H2,1-4H3
InChIKeyPMCBCORGQNPVFM-UHFFFAOYSA-N
MW191.30 g/mol
LogP0.51
Rot. Bonds1

About 1-tert-butyl-3-methylsulfonylazetidine

1-tert-butyl-3-methylsulfonylazetidine (PubChem CID 126763961) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 1-tert-butyl-3-methylsulfonylazetidine.

Molecular Properties

Compound Name1-tert-butyl-3-methylsulfonylazetidine
PubChem CID126763961
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name1-tert-butyl-3-methylsulfonylazetidine
SMILESCC(C)(C)N1CC(S(C)(=O)=O)C1
InChIInChI=1S/C8H17NO2S/c1-8(2,3)9-5-7(6-9)12(4,10)11/h7H,5-6H2,1-4H3
InChIKeyPMCBCORGQNPVFM-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 1-tert-butyl-3-methylsulfonylazetidine?
The IUPAC name of 1-tert-butyl-3-methylsulfonylazetidine (CID 126763961) is 1-tert-butyl-3-methylsulfonylazetidine.
What is the SMILES notation for 1-tert-butyl-3-methylsulfonylazetidine?
The canonical SMILES for 1-tert-butyl-3-methylsulfonylazetidine is CC(C)(C)N1CC(S(C)(=O)=O)C1.
What is the InChIKey of 1-tert-butyl-3-methylsulfonylazetidine?
The InChIKey is PMCBCORGQNPVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-8(2,3)9-5-7(6-9)12(4,10)11/h7H,5-6H2,1-4H3.
What are the key properties of 1-tert-butyl-3-methylsulfonylazetidine?
1-tert-butyl-3-methylsulfonylazetidine 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 1-tert-butyl-3-methylsulfonylazetidine is sourced from PubChem (CID 126763961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).