(2S)-2-amino-4-methylsulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one

C11H17F3N2OS — CID 104930306

IUPAC(2S)-2-amino-4-methylsulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESCSCC[C@H](N)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2OS/c1-18-7-4-9(15)10(17)16-5-2-8(3-6-16)11(12,13)14/h2,9H,3-7,15H2,1H3/t9-/m0/s1
InChIKeyQEEFCXLYUYAPKS-VIFPVBQESA-N
MW282.33 g/mol
LogP1.79
Rot. Bonds4

About (2S)-2-amino-4-methylsulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one

(2S)-2-amino-4-methylsulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (PubChem CID 104930306) has the molecular formula C11H17F3N2OS and a molecular weight of 282.33 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
PubChem CID104930306
Molecular FormulaC11H17F3N2OS
Molecular Weight282.33 g/mol
Exact Mass282.10
IUPAC Name(2S)-2-amino-4-methylsulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESCSCC[C@H](N)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2OS/c1-18-7-4-9(15)10(17)16-5-2-8(3-6-16)11(12,13)14/h2,9H,3-7,15H2,1H3/t9-/m0/s1
InChIKeyQEEFCXLYUYAPKS-VIFPVBQESA-N
XLogP1.79
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 104930308
(2R)-2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 104930312
(2S)-2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 104930315
(2S)-2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 104930321
N-[1-oxo-3-sulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-2-yl]acetamide
CID 107769947
(2S)-2-amino-3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 113591617
(2R)-2-amino-4-methylsulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 113591619
(2R)-2-amino-3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 113591631
thiomorpholin-3-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 113591644
2-amino-4-methylsulfonyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 114489834
2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 114489836
2-amino-3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 114489876

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (CID 104930306) is (2S)-2-amino-4-methylsulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is CSCC[C@H](N)C(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The InChIKey is QEEFCXLYUYAPKS-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17F3N2OS/c1-18-7-4-9(15)10(17)16-5-2-8(3-6-16)11(12,13)14/h2,9H,3-7,15H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
(2S)-2-amino-4-methylsulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one has a molecular weight of 282.33 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is sourced from PubChem (CID 104930306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).