(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid

C8H14F3NO4S — CID 170903938

IUPAC(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid
SMILESC[C@H]1NC[C@@H]1CS(C)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C6H13NO2S.C2HF3O2/c1-5-6(3-7-5)4-10(2,8)9;3-2(4,5)1(6)7/h5-7H,3-4H2,1-2H3;(H,6,7)/t5-,6-;/m1./s1
InChIKeyLRGDEBRYEYMPQT-KGZKBUQUSA-N
MW277.26 g/mol
LogP0.27
Rot. Bonds2

About (2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid

(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid (PubChem CID 170903938) has the molecular formula C8H14F3NO4S and a molecular weight of 277.26 g/mol. Its IUPAC name is (2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid
PubChem CID170903938
Molecular FormulaC8H14F3NO4S
Molecular Weight277.26 g/mol
Exact Mass277.06
IUPAC Name(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid
SMILESC[C@H]1NC[C@@H]1CS(C)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C6H13NO2S.C2HF3O2/c1-5-6(3-7-5)4-10(2,8)9;3-2(4,5)1(6)7/h5-7H,3-4H2,1-2H3;(H,6,7)/t5-,6-;/m1./s1
InChIKeyLRGDEBRYEYMPQT-KGZKBUQUSA-N
XLogP0.27
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid (CID 170903938) is (2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid is C[C@H]1NC[C@@H]1CS(C)(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid?
The InChIKey is LRGDEBRYEYMPQT-KGZKBUQUSA-N. The full InChI is InChI=1S/C6H13NO2S.C2HF3O2/c1-5-6(3-7-5)4-10(2,8)9;3-2(4,5)1(6)7/h5-7H,3-4H2,1-2H3;(H,6,7)/t5-,6-;/m1./s1.
What are the key properties of (2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid?
(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid has a molecular weight of 277.26 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170903938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).