3-ethylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide

C9H16F3NO2S — CID 78886853

IUPAC3-ethylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide
SMILESCCSCCC(=O)NCCOCC(F)(F)F
InChIInChI=1S/C9H16F3NO2S/c1-2-16-6-3-8(14)13-4-5-15-7-9(10,11)12/h2-7H2,1H3,(H,13,14)
InChIKeyJDRDOUQQMKWTIM-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.82
Rot. Bonds8

About 3-ethylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide

3-ethylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide (PubChem CID 78886853) has the molecular formula C9H16F3NO2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 3-ethylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide.

Molecular Properties

Compound Name3-ethylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide
PubChem CID78886853
Molecular FormulaC9H16F3NO2S
Molecular Weight259.29 g/mol
Exact Mass259.09
IUPAC Name3-ethylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide
SMILESCCSCCC(=O)NCCOCC(F)(F)F
InChIInChI=1S/C9H16F3NO2S/c1-2-16-6-3-8(14)13-4-5-15-7-9(10,11)12/h2-7H2,1H3,(H,13,14)
InChIKeyJDRDOUQQMKWTIM-UHFFFAOYSA-N
XLogP1.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide?
The IUPAC name of 3-ethylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide (CID 78886853) is 3-ethylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide.
What is the SMILES notation for 3-ethylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide?
The canonical SMILES for 3-ethylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide is CCSCCC(=O)NCCOCC(F)(F)F.
What is the InChIKey of 3-ethylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide?
The InChIKey is JDRDOUQQMKWTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2S/c1-2-16-6-3-8(14)13-4-5-15-7-9(10,11)12/h2-7H2,1H3,(H,13,14).
What are the key properties of 3-ethylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide?
3-ethylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide has a molecular weight of 259.29 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide is sourced from PubChem (CID 78886853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).