S-[2-(5-aminopentylamino)-2-oxoethyl] ethanethioate;2,2,2-trifluoroacetic acid

C11H19F3N2O4S — CID 86603501

IUPACS-[2-(5-aminopentylamino)-2-oxoethyl] ethanethioate;2,2,2-trifluoroacetic acid
SMILESCC(=O)SCC(=O)NCCCCCN.O=C(O)C(F)(F)F
InChIInChI=1S/C9H18N2O2S.C2HF3O2/c1-8(12)14-7-9(13)11-6-4-2-3-5-10;3-2(4,5)1(6)7/h2-7,10H2,1H3,(H,11,13);(H,6,7)
InChIKeyJYPNUVKLBNERNR-UHFFFAOYSA-N
MW332.34 g/mol
LogP1.14
Rot. Bonds7

About S-[2-(5-aminopentylamino)-2-oxoethyl] ethanethioate;2,2,2-trifluoroacetic acid

S-[2-(5-aminopentylamino)-2-oxoethyl] ethanethioate;2,2,2-trifluoroacetic acid (PubChem CID 86603501) has the molecular formula C11H19F3N2O4S and a molecular weight of 332.34 g/mol. Its IUPAC name is S-[2-(5-aminopentylamino)-2-oxoethyl] ethanethioate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameS-[2-(5-aminopentylamino)-2-oxoethyl] ethanethioate;2,2,2-trifluoroacetic acid
PubChem CID86603501
Molecular FormulaC11H19F3N2O4S
Molecular Weight332.34 g/mol
Exact Mass332.10
IUPAC NameS-[2-(5-aminopentylamino)-2-oxoethyl] ethanethioate;2,2,2-trifluoroacetic acid
SMILESCC(=O)SCC(=O)NCCCCCN.O=C(O)C(F)(F)F
InChIInChI=1S/C9H18N2O2S.C2HF3O2/c1-8(12)14-7-9(13)11-6-4-2-3-5-10;3-2(4,5)1(6)7/h2-7,10H2,1H3,(H,11,13);(H,6,7)
InChIKeyJYPNUVKLBNERNR-UHFFFAOYSA-N
XLogP1.14
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 51.14
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-(5-aminopentylamino)-2-oxoethyl] ethanethioate;2,2,2-trifluoroacetic acid?
The IUPAC name of S-[2-(5-aminopentylamino)-2-oxoethyl] ethanethioate;2,2,2-trifluoroacetic acid (CID 86603501) is S-[2-(5-aminopentylamino)-2-oxoethyl] ethanethioate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for S-[2-(5-aminopentylamino)-2-oxoethyl] ethanethioate;2,2,2-trifluoroacetic acid?
The canonical SMILES for S-[2-(5-aminopentylamino)-2-oxoethyl] ethanethioate;2,2,2-trifluoroacetic acid is CC(=O)SCC(=O)NCCCCCN.O=C(O)C(F)(F)F.
What is the InChIKey of S-[2-(5-aminopentylamino)-2-oxoethyl] ethanethioate;2,2,2-trifluoroacetic acid?
The InChIKey is JYPNUVKLBNERNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S.C2HF3O2/c1-8(12)14-7-9(13)11-6-4-2-3-5-10;3-2(4,5)1(6)7/h2-7,10H2,1H3,(H,11,13);(H,6,7).
What are the key properties of S-[2-(5-aminopentylamino)-2-oxoethyl] ethanethioate;2,2,2-trifluoroacetic acid?
S-[2-(5-aminopentylamino)-2-oxoethyl] ethanethioate;2,2,2-trifluoroacetic acid has a molecular weight of 332.34 g/mol, XLogP of 1.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(5-aminopentylamino)-2-oxoethyl] ethanethioate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86603501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).