(2S)-2-tert-butyl-1-(trifluoromethylsulfonyl)aziridine

C7H12F3NO2S — CID 102330070

IUPAC(2S)-2-tert-butyl-1-(trifluoromethylsulfonyl)aziridine
SMILESCC(C)(C)[C@H]1CN1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H12F3NO2S/c1-6(2,3)5-4-11(5)14(12,13)7(8,9)10/h5H,4H2,1-3H3/t5-,11?/m1/s1
InChIKeyVOVNJCUFWWWHGH-ITDPFOOWSA-N
MW231.24 g/mol
LogP1.57
Rot. Bonds1

About (2S)-2-tert-butyl-1-(trifluoromethylsulfonyl)aziridine

(2S)-2-tert-butyl-1-(trifluoromethylsulfonyl)aziridine (PubChem CID 102330070) has the molecular formula C7H12F3NO2S and a molecular weight of 231.24 g/mol. Its IUPAC name is (2S)-2-tert-butyl-1-(trifluoromethylsulfonyl)aziridine.

Molecular Properties

Compound Name(2S)-2-tert-butyl-1-(trifluoromethylsulfonyl)aziridine
PubChem CID102330070
Molecular FormulaC7H12F3NO2S
Molecular Weight231.24 g/mol
Exact Mass231.05
IUPAC Name(2S)-2-tert-butyl-1-(trifluoromethylsulfonyl)aziridine
SMILESCC(C)(C)[C@H]1CN1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H12F3NO2S/c1-6(2,3)5-4-11(5)14(12,13)7(8,9)10/h5H,4H2,1-3H3/t5-,11?/m1/s1
InChIKeyVOVNJCUFWWWHGH-ITDPFOOWSA-N
XLogP1.57
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-propan-2-yl-1-(trifluoromethylsulfonyl)aziridine
CID 12022731
2-(Propan-2-yl)-1-(trifluoromethanesulfonyl)aziridine
CID 23251553
(2R)-2-propan-2-yl-1-(trifluoromethylsulfonyl)aziridine
CID 87665109
1-Methylsulfonyl-2-(2,2,2-trifluoroethyl)aziridine
CID 129248463
2-(2-Iodopropan-2-yl)-1-(trifluoromethylsulfonyl)aziridine
CID 102316644
(2R)-2-ethyl-1-(trifluoromethylsulfonyl)aziridine
CID 102330069
2-(2,2-Difluoroethyl)-1-methylsulfonylaziridine
CID 177385815

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-1-(trifluoromethylsulfonyl)aziridine?
The IUPAC name of (2S)-2-tert-butyl-1-(trifluoromethylsulfonyl)aziridine (CID 102330070) is (2S)-2-tert-butyl-1-(trifluoromethylsulfonyl)aziridine.
What is the SMILES notation for (2S)-2-tert-butyl-1-(trifluoromethylsulfonyl)aziridine?
The canonical SMILES for (2S)-2-tert-butyl-1-(trifluoromethylsulfonyl)aziridine is CC(C)(C)[C@H]1CN1S(=O)(=O)C(F)(F)F.
What is the InChIKey of (2S)-2-tert-butyl-1-(trifluoromethylsulfonyl)aziridine?
The InChIKey is VOVNJCUFWWWHGH-ITDPFOOWSA-N. The full InChI is InChI=1S/C7H12F3NO2S/c1-6(2,3)5-4-11(5)14(12,13)7(8,9)10/h5H,4H2,1-3H3/t5-,11?/m1/s1.
What are the key properties of (2S)-2-tert-butyl-1-(trifluoromethylsulfonyl)aziridine?
(2S)-2-tert-butyl-1-(trifluoromethylsulfonyl)aziridine has a molecular weight of 231.24 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-1-(trifluoromethylsulfonyl)aziridine is sourced from PubChem (CID 102330070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).