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

C11H21NO2S — CID 59776846

IUPAC1-tert-butyl-3-(cyclopropylmethylsulfonyl)azetidine
SMILESCC(C)(C)N1CC(S(=O)(=O)CC2CC2)C1
InChIInChI=1S/C11H21NO2S/c1-11(2,3)12-6-10(7-12)15(13,14)8-9-4-5-9/h9-10H,4-8H2,1-3H3
InChIKeyVWLHOCUFZFOBGG-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.29
Rot. Bonds3

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

1-tert-butyl-3-(cyclopropylmethylsulfonyl)azetidine (PubChem CID 59776846) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 1-tert-butyl-3-(cyclopropylmethylsulfonyl)azetidine.

Molecular Properties

Compound Name1-tert-butyl-3-(cyclopropylmethylsulfonyl)azetidine
PubChem CID59776846
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name1-tert-butyl-3-(cyclopropylmethylsulfonyl)azetidine
SMILESCC(C)(C)N1CC(S(=O)(=O)CC2CC2)C1
InChIInChI=1S/C11H21NO2S/c1-11(2,3)12-6-10(7-12)15(13,14)8-9-4-5-9/h9-10H,4-8H2,1-3H3
InChIKeyVWLHOCUFZFOBGG-UHFFFAOYSA-N
XLogP1.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.29
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-(cyclopropylmethylsulfonyl)azetidine?
The IUPAC name of 1-tert-butyl-3-(cyclopropylmethylsulfonyl)azetidine (CID 59776846) is 1-tert-butyl-3-(cyclopropylmethylsulfonyl)azetidine.
What is the SMILES notation for 1-tert-butyl-3-(cyclopropylmethylsulfonyl)azetidine?
The canonical SMILES for 1-tert-butyl-3-(cyclopropylmethylsulfonyl)azetidine is CC(C)(C)N1CC(S(=O)(=O)CC2CC2)C1.
What is the InChIKey of 1-tert-butyl-3-(cyclopropylmethylsulfonyl)azetidine?
The InChIKey is VWLHOCUFZFOBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-11(2,3)12-6-10(7-12)15(13,14)8-9-4-5-9/h9-10H,4-8H2,1-3H3.
What are the key properties of 1-tert-butyl-3-(cyclopropylmethylsulfonyl)azetidine?
1-tert-butyl-3-(cyclopropylmethylsulfonyl)azetidine has a molecular weight of 231.36 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(cyclopropylmethylsulfonyl)azetidine is sourced from PubChem (CID 59776846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).