S-[2-(6-aminohexylamino)-2-oxoethyl] ethanethioate;2,2,2-trifluoroacetic acid

C12H21F3N2O4S — CID 86603505

IUPACS-[2-(6-aminohexylamino)-2-oxoethyl] ethanethioate;2,2,2-trifluoroacetic acid
SMILESCC(=O)SCC(=O)NCCCCCCN.O=C(O)C(F)(F)F
InChIInChI=1S/C10H20N2O2S.C2HF3O2/c1-9(13)15-8-10(14)12-7-5-3-2-4-6-11;3-2(4,5)1(6)7/h2-8,11H2,1H3,(H,12,14);(H,6,7)
InChIKeyMYBRJILDRXPVLJ-UHFFFAOYSA-N
MW346.37 g/mol
LogP1.53
Rot. Bonds8

About S-[2-(6-aminohexylamino)-2-oxoethyl] ethanethioate;2,2,2-trifluoroacetic acid

S-[2-(6-aminohexylamino)-2-oxoethyl] ethanethioate;2,2,2-trifluoroacetic acid (PubChem CID 86603505) has the molecular formula C12H21F3N2O4S and a molecular weight of 346.37 g/mol. Its IUPAC name is S-[2-(6-aminohexylamino)-2-oxoethyl] ethanethioate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameS-[2-(6-aminohexylamino)-2-oxoethyl] ethanethioate;2,2,2-trifluoroacetic acid
PubChem CID86603505
Molecular FormulaC12H21F3N2O4S
Molecular Weight346.37 g/mol
Exact Mass346.12
IUPAC NameS-[2-(6-aminohexylamino)-2-oxoethyl] ethanethioate;2,2,2-trifluoroacetic acid
SMILESCC(=O)SCC(=O)NCCCCCCN.O=C(O)C(F)(F)F
InChIInChI=1S/C10H20N2O2S.C2HF3O2/c1-9(13)15-8-10(14)12-7-5-3-2-4-6-11;3-2(4,5)1(6)7/h2-8,11H2,1H3,(H,12,14);(H,6,7)
InChIKeyMYBRJILDRXPVLJ-UHFFFAOYSA-N
XLogP1.53
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 51.53
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

S-(2-acetamidoethyl) 2-aminoethanethioate;2,2,2-trifluoroacetic acid
CID 46905363
S-thioacetyl-(6-hexylammonium) trifluoroacetate
CID 129831786
S-[1-[(2-aminoacetyl)amino]propan-2-yl] ethanethioate;2,2,2-trifluoroacetic acid
CID 21268871
thioacetic acid S-[(5-amino-pentylcarbamoyl)-methyl] ester trifluroacetate
CID 86603501
3-(6-Acetamidohexylsulfanyl)-2-fluoro-3-oxopropanoic acid
CID 121342371
S-[6-[(2,2,2-trifluoroacetyl)amino]hexyl] ethanethioate
CID 162358307
2-[2-(5-Aminopentylamino)-2-oxoethyl]sulfanylacetic acid
CID 134863036
2-[2-Oxo-2-(5,5,5-trifluoropentylamino)ethyl]sulfanylacetic acid
CID 104570236
2-[2-Oxo-2-(4,4,4-trifluorobutylamino)ethyl]sulfanylacetic acid
CID 104570237
2-[2-Oxo-2-(4,4,4-trifluorobutan-2-ylamino)ethyl]sulfanylacetic acid
CID 105928605
2-[2-(4,4,4-Trifluorobutanoylamino)ethylsulfanyl]acetic acid
CID 115909972
N-[6-[(2-tert-butylsulfanylacetyl)amino]hexyl]-2,2,2-trifluoroacetamide
CID 126821350

Frequently Asked Questions

What is the IUPAC name of S-[2-(6-aminohexylamino)-2-oxoethyl] ethanethioate;2,2,2-trifluoroacetic acid?
The IUPAC name of S-[2-(6-aminohexylamino)-2-oxoethyl] ethanethioate;2,2,2-trifluoroacetic acid (CID 86603505) is S-[2-(6-aminohexylamino)-2-oxoethyl] ethanethioate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for S-[2-(6-aminohexylamino)-2-oxoethyl] ethanethioate;2,2,2-trifluoroacetic acid?
The canonical SMILES for S-[2-(6-aminohexylamino)-2-oxoethyl] ethanethioate;2,2,2-trifluoroacetic acid is CC(=O)SCC(=O)NCCCCCCN.O=C(O)C(F)(F)F.
What is the InChIKey of S-[2-(6-aminohexylamino)-2-oxoethyl] ethanethioate;2,2,2-trifluoroacetic acid?
The InChIKey is MYBRJILDRXPVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2S.C2HF3O2/c1-9(13)15-8-10(14)12-7-5-3-2-4-6-11;3-2(4,5)1(6)7/h2-8,11H2,1H3,(H,12,14);(H,6,7).
What are the key properties of S-[2-(6-aminohexylamino)-2-oxoethyl] ethanethioate;2,2,2-trifluoroacetic acid?
S-[2-(6-aminohexylamino)-2-oxoethyl] ethanethioate;2,2,2-trifluoroacetic acid has a molecular weight of 346.37 g/mol, XLogP of 1.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(6-aminohexylamino)-2-oxoethyl] ethanethioate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86603505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).