methyl 5-methylsulfanyl-2-(2,2,2-trifluoroethylamino)pentanoate

C9H16F3NO2S — CID 103089360

IUPACmethyl 5-methylsulfanyl-2-(2,2,2-trifluoroethylamino)pentanoate
SMILESCOC(=O)C(CCCSC)NCC(F)(F)F
InChIInChI=1S/C9H16F3NO2S/c1-15-8(14)7(4-3-5-16-2)13-6-9(10,11)12/h7,13H,3-6H2,1-2H3
InChIKeyZONJAQFYOAHGLE-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.82
Rot. Bonds7

About methyl 5-methylsulfanyl-2-(2,2,2-trifluoroethylamino)pentanoate

methyl 5-methylsulfanyl-2-(2,2,2-trifluoroethylamino)pentanoate (PubChem CID 103089360) has the molecular formula C9H16F3NO2S and a molecular weight of 259.29 g/mol. Its IUPAC name is methyl 5-methylsulfanyl-2-(2,2,2-trifluoroethylamino)pentanoate.

Molecular Properties

Compound Namemethyl 5-methylsulfanyl-2-(2,2,2-trifluoroethylamino)pentanoate
PubChem CID103089360
Molecular FormulaC9H16F3NO2S
Molecular Weight259.29 g/mol
Exact Mass259.09
IUPAC Namemethyl 5-methylsulfanyl-2-(2,2,2-trifluoroethylamino)pentanoate
SMILESCOC(=O)C(CCCSC)NCC(F)(F)F
InChIInChI=1S/C9H16F3NO2S/c1-15-8(14)7(4-3-5-16-2)13-6-9(10,11)12/h7,13H,3-6H2,1-2H3
InChIKeyZONJAQFYOAHGLE-UHFFFAOYSA-N
XLogP1.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

L-Methionine, N-(trifluoroacetyl)-, butyl ester
CID 520053
N-Trifluoroacetyl-L-methionine methyl ester
CID 11529009
Methionine, N-(trifluoroacetyl)-, butyl ester, L-
CID 13783317
l-Methionine, n-heptafluorobutyryl-, butyl ester
CID 85947036
N-(Heptafluorobutyryl)methionine propyl ester
CID 91694300
l-Methionine, n-heptafluorobutyryl-, pentyl ester
CID 91738764
l-Methionine, n-heptafluorobutyryl-, hexyl ester
CID 91740185
Propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate
CID 548343
Methyl 4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 3615200
methyl (2S,4S)-4-acetylsulfanylpyrrolidin-1-ium-2-carboxylate;2,2,2-trifluoroacetate
CID 10686951
(S)-2-Acetylamino-4-[(trifluoromethyl)thio]butyric acid methyl ester
CID 57164744
Methyl 2-(2,2,2-trifluoroethylamino)pentanoate
CID 60997985

Frequently Asked Questions

What is the IUPAC name of methyl 5-methylsulfanyl-2-(2,2,2-trifluoroethylamino)pentanoate?
The IUPAC name of methyl 5-methylsulfanyl-2-(2,2,2-trifluoroethylamino)pentanoate (CID 103089360) is methyl 5-methylsulfanyl-2-(2,2,2-trifluoroethylamino)pentanoate.
What is the SMILES notation for methyl 5-methylsulfanyl-2-(2,2,2-trifluoroethylamino)pentanoate?
The canonical SMILES for methyl 5-methylsulfanyl-2-(2,2,2-trifluoroethylamino)pentanoate is COC(=O)C(CCCSC)NCC(F)(F)F.
What is the InChIKey of methyl 5-methylsulfanyl-2-(2,2,2-trifluoroethylamino)pentanoate?
The InChIKey is ZONJAQFYOAHGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2S/c1-15-8(14)7(4-3-5-16-2)13-6-9(10,11)12/h7,13H,3-6H2,1-2H3.
What are the key properties of methyl 5-methylsulfanyl-2-(2,2,2-trifluoroethylamino)pentanoate?
methyl 5-methylsulfanyl-2-(2,2,2-trifluoroethylamino)pentanoate has a molecular weight of 259.29 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methylsulfanyl-2-(2,2,2-trifluoroethylamino)pentanoate is sourced from PubChem (CID 103089360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).