S-(2-acetamidoethyl) 2-aminoethanethioate;2,2,2-trifluoroacetic acid

C8H13F3N2O4S — CID 46905363

IUPACS-(2-acetamidoethyl) 2-aminoethanethioate;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCCSC(=O)CN.O=C(O)C(F)(F)F
InChIInChI=1S/C6H12N2O2S.C2HF3O2/c1-5(9)8-2-3-11-6(10)4-7;3-2(4,5)1(6)7/h2-4,7H2,1H3,(H,8,9);(H,6,7)
InChIKeyRJENWVOCJKFDHP-UHFFFAOYSA-N
MW290.26 g/mol
LogP-0.03
Rot. Bonds4

About S-(2-acetamidoethyl) 2-aminoethanethioate;2,2,2-trifluoroacetic acid

S-(2-acetamidoethyl) 2-aminoethanethioate;2,2,2-trifluoroacetic acid (PubChem CID 46905363) has the molecular formula C8H13F3N2O4S and a molecular weight of 290.26 g/mol. Its IUPAC name is S-(2-acetamidoethyl) 2-aminoethanethioate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameS-(2-acetamidoethyl) 2-aminoethanethioate;2,2,2-trifluoroacetic acid
PubChem CID46905363
Molecular FormulaC8H13F3N2O4S
Molecular Weight290.26 g/mol
Exact Mass290.05
IUPAC NameS-(2-acetamidoethyl) 2-aminoethanethioate;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCCSC(=O)CN.O=C(O)C(F)(F)F
InChIInChI=1S/C6H12N2O2S.C2HF3O2/c1-5(9)8-2-3-11-6(10)4-7;3-2(4,5)1(6)7/h2-4,7H2,1H3,(H,8,9);(H,6,7)
InChIKeyRJENWVOCJKFDHP-UHFFFAOYSA-N
XLogP-0.03
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 5-0.03
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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Frequently Asked Questions

What is the IUPAC name of S-(2-acetamidoethyl) 2-aminoethanethioate;2,2,2-trifluoroacetic acid?
The IUPAC name of S-(2-acetamidoethyl) 2-aminoethanethioate;2,2,2-trifluoroacetic acid (CID 46905363) is S-(2-acetamidoethyl) 2-aminoethanethioate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for S-(2-acetamidoethyl) 2-aminoethanethioate;2,2,2-trifluoroacetic acid?
The canonical SMILES for S-(2-acetamidoethyl) 2-aminoethanethioate;2,2,2-trifluoroacetic acid is CC(=O)NCCSC(=O)CN.O=C(O)C(F)(F)F.
What is the InChIKey of S-(2-acetamidoethyl) 2-aminoethanethioate;2,2,2-trifluoroacetic acid?
The InChIKey is RJENWVOCJKFDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2S.C2HF3O2/c1-5(9)8-2-3-11-6(10)4-7;3-2(4,5)1(6)7/h2-4,7H2,1H3,(H,8,9);(H,6,7).
What are the key properties of S-(2-acetamidoethyl) 2-aminoethanethioate;2,2,2-trifluoroacetic acid?
S-(2-acetamidoethyl) 2-aminoethanethioate;2,2,2-trifluoroacetic acid has a molecular weight of 290.26 g/mol, XLogP of -0.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamidoethyl) 2-aminoethanethioate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46905363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).