S-[6-[(2,2,2-trifluoroacetyl)amino]hexyl] ethanethioate

C10H16F3NO2S — CID 162358307

IUPACS-[6-[(2,2,2-trifluoroacetyl)amino]hexyl] ethanethioate
SMILESCC(=O)SCCCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C10H16F3NO2S/c1-8(15)17-7-5-3-2-4-6-14-9(16)10(11,12)13/h2-7H2,1H3,(H,14,16)
InChIKeyLHXQJYMHDDVEJL-UHFFFAOYSA-N
MW271.30 g/mol
LogP2.51
Rot. Bonds7

About S-[6-[(2,2,2-trifluoroacetyl)amino]hexyl] ethanethioate

S-[6-[(2,2,2-trifluoroacetyl)amino]hexyl] ethanethioate (PubChem CID 162358307) has the molecular formula C10H16F3NO2S and a molecular weight of 271.30 g/mol. Its IUPAC name is S-[6-[(2,2,2-trifluoroacetyl)amino]hexyl] ethanethioate.

Molecular Properties

Compound NameS-[6-[(2,2,2-trifluoroacetyl)amino]hexyl] ethanethioate
PubChem CID162358307
Molecular FormulaC10H16F3NO2S
Molecular Weight271.30 g/mol
Exact Mass271.09
IUPAC NameS-[6-[(2,2,2-trifluoroacetyl)amino]hexyl] ethanethioate
SMILESCC(=O)SCCCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C10H16F3NO2S/c1-8(15)17-7-5-3-2-4-6-14-9(16)10(11,12)13/h2-7H2,1H3,(H,14,16)
InChIKeyLHXQJYMHDDVEJL-UHFFFAOYSA-N
XLogP2.51
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[6-[(2,2,2-trifluoroacetyl)amino]hexyl] ethanethioate?
The IUPAC name of S-[6-[(2,2,2-trifluoroacetyl)amino]hexyl] ethanethioate (CID 162358307) is S-[6-[(2,2,2-trifluoroacetyl)amino]hexyl] ethanethioate.
What is the SMILES notation for S-[6-[(2,2,2-trifluoroacetyl)amino]hexyl] ethanethioate?
The canonical SMILES for S-[6-[(2,2,2-trifluoroacetyl)amino]hexyl] ethanethioate is CC(=O)SCCCCCCNC(=O)C(F)(F)F.
What is the InChIKey of S-[6-[(2,2,2-trifluoroacetyl)amino]hexyl] ethanethioate?
The InChIKey is LHXQJYMHDDVEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO2S/c1-8(15)17-7-5-3-2-4-6-14-9(16)10(11,12)13/h2-7H2,1H3,(H,14,16).
What are the key properties of S-[6-[(2,2,2-trifluoroacetyl)amino]hexyl] ethanethioate?
S-[6-[(2,2,2-trifluoroacetyl)amino]hexyl] ethanethioate has a molecular weight of 271.30 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[6-[(2,2,2-trifluoroacetyl)amino]hexyl] ethanethioate is sourced from PubChem (CID 162358307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).