(2S)-2-amino-4-methylsulfanyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one

C11H19F3N2OS — CID 61179033

IUPAC(2S)-2-amino-4-methylsulfanyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C11H19F3N2OS/c1-18-6-4-9(15)10(17)16-5-2-3-8(7-16)11(12,13)14/h8-9H,2-7,15H2,1H3/t8?,9-/m0/s1
InChIKeyXTCINDDCXBWSAW-GKAPJAKFSA-N
MW284.35 g/mol
LogP1.87
Rot. Bonds4

About (2S)-2-amino-4-methylsulfanyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one

(2S)-2-amino-4-methylsulfanyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one (PubChem CID 61179033) has the molecular formula C11H19F3N2OS and a molecular weight of 284.35 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one
PubChem CID61179033
Molecular FormulaC11H19F3N2OS
Molecular Weight284.35 g/mol
Exact Mass284.12
IUPAC Name(2S)-2-amino-4-methylsulfanyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C11H19F3N2OS/c1-18-6-4-9(15)10(17)16-5-2-3-8(7-16)11(12,13)14/h8-9H,2-7,15H2,1H3/t8?,9-/m0/s1
InChIKeyXTCINDDCXBWSAW-GKAPJAKFSA-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 (2S)-2-amino-4-methylsulfanyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one (CID 61179033) is (2S)-2-amino-4-methylsulfanyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one is CSCC[C@H](N)C(=O)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one?
The InChIKey is XTCINDDCXBWSAW-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H19F3N2OS/c1-18-6-4-9(15)10(17)16-5-2-3-8(7-16)11(12,13)14/h8-9H,2-7,15H2,1H3/t8?,9-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one?
(2S)-2-amino-4-methylsulfanyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-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 (2S)-2-amino-4-methylsulfanyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 61179033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).