(2S)-2-propan-2-yl-1-(trifluoromethylsulfonyl)aziridine

C6H10F3NO2S — CID 12022731

IUPAC(2S)-2-propan-2-yl-1-(trifluoromethylsulfonyl)aziridine
SMILESCC(C)[C@H]1CN1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H10F3NO2S/c1-4(2)5-3-10(5)13(11,12)6(7,8)9/h4-5H,3H2,1-2H3/t5-,10?/m1/s1
InChIKeyUKCBHEBTYNCWDW-UYBGKAFVSA-N
MW217.21 g/mol
LogP1.18
Rot. Bonds2

About (2S)-2-propan-2-yl-1-(trifluoromethylsulfonyl)aziridine

(2S)-2-propan-2-yl-1-(trifluoromethylsulfonyl)aziridine (PubChem CID 12022731) has the molecular formula C6H10F3NO2S and a molecular weight of 217.21 g/mol. Its IUPAC name is (2S)-2-propan-2-yl-1-(trifluoromethylsulfonyl)aziridine.

Molecular Properties

Compound Name(2S)-2-propan-2-yl-1-(trifluoromethylsulfonyl)aziridine
PubChem CID12022731
Molecular FormulaC6H10F3NO2S
Molecular Weight217.21 g/mol
Exact Mass217.04
IUPAC Name(2S)-2-propan-2-yl-1-(trifluoromethylsulfonyl)aziridine
SMILESCC(C)[C@H]1CN1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H10F3NO2S/c1-4(2)5-3-10(5)13(11,12)6(7,8)9/h4-5H,3H2,1-2H3/t5-,10?/m1/s1
InChIKeyUKCBHEBTYNCWDW-UYBGKAFVSA-N
XLogP1.18
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.21
LogP ≤ 51.18
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-propan-2-yl-1-(trifluoromethylsulfonyl)aziridine?
The IUPAC name of (2S)-2-propan-2-yl-1-(trifluoromethylsulfonyl)aziridine (CID 12022731) is (2S)-2-propan-2-yl-1-(trifluoromethylsulfonyl)aziridine.
What is the SMILES notation for (2S)-2-propan-2-yl-1-(trifluoromethylsulfonyl)aziridine?
The canonical SMILES for (2S)-2-propan-2-yl-1-(trifluoromethylsulfonyl)aziridine is CC(C)[C@H]1CN1S(=O)(=O)C(F)(F)F.
What is the InChIKey of (2S)-2-propan-2-yl-1-(trifluoromethylsulfonyl)aziridine?
The InChIKey is UKCBHEBTYNCWDW-UYBGKAFVSA-N. The full InChI is InChI=1S/C6H10F3NO2S/c1-4(2)5-3-10(5)13(11,12)6(7,8)9/h4-5H,3H2,1-2H3/t5-,10?/m1/s1.
What are the key properties of (2S)-2-propan-2-yl-1-(trifluoromethylsulfonyl)aziridine?
(2S)-2-propan-2-yl-1-(trifluoromethylsulfonyl)aziridine has a molecular weight of 217.21 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-propan-2-yl-1-(trifluoromethylsulfonyl)aziridine is sourced from PubChem (CID 12022731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).