(2S)-2-amino-4-methylsulfanyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one

C11H20F3N3OS — CID 61259795

IUPAC(2S)-2-amino-4-methylsulfanyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H20F3N3OS/c1-19-7-2-9(15)10(18)17-5-3-16(4-6-17)8-11(12,13)14/h9H,2-8,15H2,1H3/t9-/m0/s1
InChIKeyUSDYZASOLRLIST-VIFPVBQESA-N
MW299.36 g/mol
LogP0.77
Rot. Bonds5

About (2S)-2-amino-4-methylsulfanyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one

(2S)-2-amino-4-methylsulfanyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one (PubChem CID 61259795) has the molecular formula C11H20F3N3OS and a molecular weight of 299.36 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one
PubChem CID61259795
Molecular FormulaC11H20F3N3OS
Molecular Weight299.36 g/mol
Exact Mass299.13
IUPAC Name(2S)-2-amino-4-methylsulfanyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H20F3N3OS/c1-19-7-2-9(15)10(18)17-5-3-16(4-6-17)8-11(12,13)14/h9H,2-8,15H2,1H3/t9-/m0/s1
InChIKeyUSDYZASOLRLIST-VIFPVBQESA-N
XLogP0.77
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one (CID 61259795) is (2S)-2-amino-4-methylsulfanyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one is CSCC[C@H](N)C(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one?
The InChIKey is USDYZASOLRLIST-VIFPVBQESA-N. The full InChI is InChI=1S/C11H20F3N3OS/c1-19-7-2-9(15)10(18)17-5-3-16(4-6-17)8-11(12,13)14/h9H,2-8,15H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one?
(2S)-2-amino-4-methylsulfanyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one has a molecular weight of 299.36 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 61259795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).