1-butyl-3-methylsulfonylazetidine

C8H17NO2S — CID 89297911

IUPAC1-butyl-3-methylsulfonylazetidine
SMILESCCCCN1CC(S(C)(=O)=O)C1
InChIInChI=1S/C8H17NO2S/c1-3-4-5-9-6-8(7-9)12(2,10)11/h8H,3-7H2,1-2H3
InChIKeyNKEJRYQSEWVPFP-UHFFFAOYSA-N
MW191.30 g/mol
LogP0.52
Rot. Bonds4

About 1-butyl-3-methylsulfonylazetidine

1-butyl-3-methylsulfonylazetidine (PubChem CID 89297911) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 1-butyl-3-methylsulfonylazetidine.

Molecular Properties

Compound Name1-butyl-3-methylsulfonylazetidine
PubChem CID89297911
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name1-butyl-3-methylsulfonylazetidine
SMILESCCCCN1CC(S(C)(=O)=O)C1
InChIInChI=1S/C8H17NO2S/c1-3-4-5-9-6-8(7-9)12(2,10)11/h8H,3-7H2,1-2H3
InChIKeyNKEJRYQSEWVPFP-UHFFFAOYSA-N
XLogP0.52
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylsulfonylazetidine?
The IUPAC name of 1-butyl-3-methylsulfonylazetidine (CID 89297911) is 1-butyl-3-methylsulfonylazetidine.
What is the SMILES notation for 1-butyl-3-methylsulfonylazetidine?
The canonical SMILES for 1-butyl-3-methylsulfonylazetidine is CCCCN1CC(S(C)(=O)=O)C1.
What is the InChIKey of 1-butyl-3-methylsulfonylazetidine?
The InChIKey is NKEJRYQSEWVPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-3-4-5-9-6-8(7-9)12(2,10)11/h8H,3-7H2,1-2H3.
What are the key properties of 1-butyl-3-methylsulfonylazetidine?
1-butyl-3-methylsulfonylazetidine has a molecular weight of 191.30 g/mol, XLogP of 0.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylsulfonylazetidine is sourced from PubChem (CID 89297911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).