2-tert-butyl-2-(oxetan-3-yl)oxathiaziridine

C7H15NO2S — CID 166653153

IUPAC2-tert-butyl-2-(oxetan-3-yl)oxathiaziridine
SMILESCC(C)(C)S1(C2COC2)NO1
InChIInChI=1S/C7H15NO2S/c1-7(2,3)11(8-10-11)6-4-9-5-6/h6,8H,4-5H2,1-3H3
InChIKeySVEJTGKEMOULFQ-UHFFFAOYSA-N
MW177.27 g/mol
LogP1.35
Rot. Bonds1

About 2-tert-butyl-2-(oxetan-3-yl)oxathiaziridine

2-tert-butyl-2-(oxetan-3-yl)oxathiaziridine (PubChem CID 166653153) has the molecular formula C7H15NO2S and a molecular weight of 177.27 g/mol. Its IUPAC name is 2-tert-butyl-2-(oxetan-3-yl)oxathiaziridine.

Molecular Properties

Compound Name2-tert-butyl-2-(oxetan-3-yl)oxathiaziridine
PubChem CID166653153
Molecular FormulaC7H15NO2S
Molecular Weight177.27 g/mol
Exact Mass177.08
IUPAC Name2-tert-butyl-2-(oxetan-3-yl)oxathiaziridine
SMILESCC(C)(C)S1(C2COC2)NO1
InChIInChI=1S/C7H15NO2S/c1-7(2,3)11(8-10-11)6-4-9-5-6/h6,8H,4-5H2,1-3H3
InChIKeySVEJTGKEMOULFQ-UHFFFAOYSA-N
XLogP1.35
TPSA43.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-(oxetan-3-yl)oxathiaziridine?
The IUPAC name of 2-tert-butyl-2-(oxetan-3-yl)oxathiaziridine (CID 166653153) is 2-tert-butyl-2-(oxetan-3-yl)oxathiaziridine.
What is the SMILES notation for 2-tert-butyl-2-(oxetan-3-yl)oxathiaziridine?
The canonical SMILES for 2-tert-butyl-2-(oxetan-3-yl)oxathiaziridine is CC(C)(C)S1(C2COC2)NO1.
What is the InChIKey of 2-tert-butyl-2-(oxetan-3-yl)oxathiaziridine?
The InChIKey is SVEJTGKEMOULFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2S/c1-7(2,3)11(8-10-11)6-4-9-5-6/h6,8H,4-5H2,1-3H3.
What are the key properties of 2-tert-butyl-2-(oxetan-3-yl)oxathiaziridine?
2-tert-butyl-2-(oxetan-3-yl)oxathiaziridine has a molecular weight of 177.27 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-(oxetan-3-yl)oxathiaziridine is sourced from PubChem (CID 166653153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).