4,4,4-trifluoro-3-(3-methylsulfonylthiomorpholin-4-yl)butan-2-amine

C9H17F3N2O2S2 — CID 66382362

IUPAC4,4,4-trifluoro-3-(3-methylsulfonylthiomorpholin-4-yl)butan-2-amine
SMILESCC(N)C(N1CCSCC1S(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C9H17F3N2O2S2/c1-6(13)8(9(10,11)12)14-3-4-17-5-7(14)18(2,15)16/h6-8H,3-5,13H2,1-2H3
InChIKeyJNMOPGHRRPFQND-UHFFFAOYSA-N
MW306.38 g/mol
LogP0.68
Rot. Bonds3

About 4,4,4-trifluoro-3-(3-methylsulfonylthiomorpholin-4-yl)butan-2-amine

4,4,4-trifluoro-3-(3-methylsulfonylthiomorpholin-4-yl)butan-2-amine (PubChem CID 66382362) has the molecular formula C9H17F3N2O2S2 and a molecular weight of 306.38 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(3-methylsulfonylthiomorpholin-4-yl)butan-2-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(3-methylsulfonylthiomorpholin-4-yl)butan-2-amine
PubChem CID66382362
Molecular FormulaC9H17F3N2O2S2
Molecular Weight306.38 g/mol
Exact Mass306.07
IUPAC Name4,4,4-trifluoro-3-(3-methylsulfonylthiomorpholin-4-yl)butan-2-amine
SMILESCC(N)C(N1CCSCC1S(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C9H17F3N2O2S2/c1-6(13)8(9(10,11)12)14-3-4-17-5-7(14)18(2,15)16/h6-8H,3-5,13H2,1-2H3
InChIKeyJNMOPGHRRPFQND-UHFFFAOYSA-N
XLogP0.68
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(3-methylsulfonylthiomorpholin-4-yl)butan-2-amine?
The IUPAC name of 4,4,4-trifluoro-3-(3-methylsulfonylthiomorpholin-4-yl)butan-2-amine (CID 66382362) is 4,4,4-trifluoro-3-(3-methylsulfonylthiomorpholin-4-yl)butan-2-amine.
What is the SMILES notation for 4,4,4-trifluoro-3-(3-methylsulfonylthiomorpholin-4-yl)butan-2-amine?
The canonical SMILES for 4,4,4-trifluoro-3-(3-methylsulfonylthiomorpholin-4-yl)butan-2-amine is CC(N)C(N1CCSCC1S(C)(=O)=O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(3-methylsulfonylthiomorpholin-4-yl)butan-2-amine?
The InChIKey is JNMOPGHRRPFQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2S2/c1-6(13)8(9(10,11)12)14-3-4-17-5-7(14)18(2,15)16/h6-8H,3-5,13H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-3-(3-methylsulfonylthiomorpholin-4-yl)butan-2-amine?
4,4,4-trifluoro-3-(3-methylsulfonylthiomorpholin-4-yl)butan-2-amine has a molecular weight of 306.38 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(3-methylsulfonylthiomorpholin-4-yl)butan-2-amine is sourced from PubChem (CID 66382362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).