S-[2-[[2-(methylamino)acetyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid

C9H15F3N2O4S — CID 24837921

IUPACS-[2-[[2-(methylamino)acetyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid
SMILESCNCC(=O)NCCSC(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H14N2O2S.C2HF3O2/c1-6(10)12-4-3-9-7(11)5-8-2;3-2(4,5)1(6)7/h8H,3-5H2,1-2H3,(H,9,11);(H,6,7)
InChIKeyDEIIXJLDOMQNFL-UHFFFAOYSA-N
MW304.29 g/mol
LogP0.23
Rot. Bonds5

About S-[2-[[2-(methylamino)acetyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid

S-[2-[[2-(methylamino)acetyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid (PubChem CID 24837921) has the molecular formula C9H15F3N2O4S and a molecular weight of 304.29 g/mol. Its IUPAC name is S-[2-[[2-(methylamino)acetyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameS-[2-[[2-(methylamino)acetyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid
PubChem CID24837921
Molecular FormulaC9H15F3N2O4S
Molecular Weight304.29 g/mol
Exact Mass304.07
IUPAC NameS-[2-[[2-(methylamino)acetyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid
SMILESCNCC(=O)NCCSC(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H14N2O2S.C2HF3O2/c1-6(10)12-4-3-9-7(11)5-8-2;3-2(4,5)1(6)7/h8H,3-5H2,1-2H3,(H,9,11);(H,6,7)
InChIKeyDEIIXJLDOMQNFL-UHFFFAOYSA-N
XLogP0.23
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Glycine, thio-, S-2-acetamidoethyl ester, trifluoroacetate
CID 57213
S-acetyl-N-glycylcysteamine
CID 57219
N-glycylglycyl-S-acetylcysteamine trifluoroacetate
CID 126659
Alethine bis(trifluoroacetate)
CID 21268887
S-(2-acetamidoethyl) 2-aminoethanethioate;2,2,2-trifluoroacetic acid
CID 46905363
Acetic acid, thio-, S-2-(2-aminopropionamido)ethyl ester, trifluoroacetate
CID 57225
Trifluoroacetic acid--2-amino-1-(2-methyl-1,3-thiazolidin-3-yl)ethan-1-one (1/1)
CID 3065220
L-Alaninamide, glycyl-N-(2-(acetylthio)ethyl)-, mono(trifluoroacetate)
CID 3088288
Glycinamide, N-(2-(acetylthio)ethyl)-L-alanyl-, mono(trifluoroacetate)
CID 3088290
N-[2-(Acetylsulfanyl)ethyl](amino)ethanamidium trifluoroacetate
CID 9994371
S-[2-[[(2S)-2-aminopropanoyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid
CID 18631476
S-[2-[(2-aminoacetyl)amino]ethyl] 2,2,2-trichloroethanethioate;2,2,2-trifluoroacetic acid
CID 49796285

Frequently Asked Questions

What is the IUPAC name of S-[2-[[2-(methylamino)acetyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid?
The IUPAC name of S-[2-[[2-(methylamino)acetyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid (CID 24837921) is S-[2-[[2-(methylamino)acetyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for S-[2-[[2-(methylamino)acetyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid?
The canonical SMILES for S-[2-[[2-(methylamino)acetyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid is CNCC(=O)NCCSC(C)=O.O=C(O)C(F)(F)F.
What is the InChIKey of S-[2-[[2-(methylamino)acetyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid?
The InChIKey is DEIIXJLDOMQNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2S.C2HF3O2/c1-6(10)12-4-3-9-7(11)5-8-2;3-2(4,5)1(6)7/h8H,3-5H2,1-2H3,(H,9,11);(H,6,7).
What are the key properties of S-[2-[[2-(methylamino)acetyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid?
S-[2-[[2-(methylamino)acetyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid has a molecular weight of 304.29 g/mol, XLogP of 0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[2-(methylamino)acetyl]amino]ethyl] ethanethioate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24837921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).