5-amino-1-(3-methylthiomorpholin-4-yl)-3-(trifluoromethyl)pentan-1-one

C11H19F3N2OS — CID 112737876

IUPAC5-amino-1-(3-methylthiomorpholin-4-yl)-3-(trifluoromethyl)pentan-1-one
SMILESCC1CSCCN1C(=O)CC(CCN)C(F)(F)F
InChIInChI=1S/C11H19F3N2OS/c1-8-7-18-5-4-16(8)10(17)6-9(2-3-15)11(12,13)14/h8-9H,2-7,15H2,1H3
InChIKeyXYDJNVVPJUXJDS-UHFFFAOYSA-N
MW284.35 g/mol
LogP1.87
Rot. Bonds4

About 5-amino-1-(3-methylthiomorpholin-4-yl)-3-(trifluoromethyl)pentan-1-one

5-amino-1-(3-methylthiomorpholin-4-yl)-3-(trifluoromethyl)pentan-1-one (PubChem CID 112737876) has the molecular formula C11H19F3N2OS and a molecular weight of 284.35 g/mol. Its IUPAC name is 5-amino-1-(3-methylthiomorpholin-4-yl)-3-(trifluoromethyl)pentan-1-one.

Molecular Properties

Compound Name5-amino-1-(3-methylthiomorpholin-4-yl)-3-(trifluoromethyl)pentan-1-one
PubChem CID112737876
Molecular FormulaC11H19F3N2OS
Molecular Weight284.35 g/mol
Exact Mass284.12
IUPAC Name5-amino-1-(3-methylthiomorpholin-4-yl)-3-(trifluoromethyl)pentan-1-one
SMILESCC1CSCCN1C(=O)CC(CCN)C(F)(F)F
InChIInChI=1S/C11H19F3N2OS/c1-8-7-18-5-4-16(8)10(17)6-9(2-3-15)11(12,13)14/h8-9H,2-7,15H2,1H3
InChIKeyXYDJNVVPJUXJDS-UHFFFAOYSA-N
XLogP1.87
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(3-methylthiomorpholin-4-yl)-3-(trifluoromethyl)pentan-1-one?
The IUPAC name of 5-amino-1-(3-methylthiomorpholin-4-yl)-3-(trifluoromethyl)pentan-1-one (CID 112737876) is 5-amino-1-(3-methylthiomorpholin-4-yl)-3-(trifluoromethyl)pentan-1-one.
What is the SMILES notation for 5-amino-1-(3-methylthiomorpholin-4-yl)-3-(trifluoromethyl)pentan-1-one?
The canonical SMILES for 5-amino-1-(3-methylthiomorpholin-4-yl)-3-(trifluoromethyl)pentan-1-one is CC1CSCCN1C(=O)CC(CCN)C(F)(F)F.
What is the InChIKey of 5-amino-1-(3-methylthiomorpholin-4-yl)-3-(trifluoromethyl)pentan-1-one?
The InChIKey is XYDJNVVPJUXJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2OS/c1-8-7-18-5-4-16(8)10(17)6-9(2-3-15)11(12,13)14/h8-9H,2-7,15H2,1H3.
What are the key properties of 5-amino-1-(3-methylthiomorpholin-4-yl)-3-(trifluoromethyl)pentan-1-one?
5-amino-1-(3-methylthiomorpholin-4-yl)-3-(trifluoromethyl)pentan-1-one has a molecular weight of 284.35 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(3-methylthiomorpholin-4-yl)-3-(trifluoromethyl)pentan-1-one is sourced from PubChem (CID 112737876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).