2-propylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide

C9H16F3NO2S — CID 78894174

IUPAC2-propylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide
SMILESCCCSCC(=O)NCCOCC(F)(F)F
InChIInChI=1S/C9H16F3NO2S/c1-2-5-16-6-8(14)13-3-4-15-7-9(10,11)12/h2-7H2,1H3,(H,13,14)
InChIKeyDSIDLLRJASBMDC-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.82
Rot. Bonds8

About 2-propylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide

2-propylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide (PubChem CID 78894174) has the molecular formula C9H16F3NO2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-propylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-propylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide
PubChem CID78894174
Molecular FormulaC9H16F3NO2S
Molecular Weight259.29 g/mol
Exact Mass259.09
IUPAC Name2-propylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide
SMILESCCCSCC(=O)NCCOCC(F)(F)F
InChIInChI=1S/C9H16F3NO2S/c1-2-5-16-6-8(14)13-3-4-15-7-9(10,11)12/h2-7H2,1H3,(H,13,14)
InChIKeyDSIDLLRJASBMDC-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 2-propylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide?
The IUPAC name of 2-propylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide (CID 78894174) is 2-propylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide.
What is the SMILES notation for 2-propylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide?
The canonical SMILES for 2-propylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide is CCCSCC(=O)NCCOCC(F)(F)F.
What is the InChIKey of 2-propylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide?
The InChIKey is DSIDLLRJASBMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2S/c1-2-5-16-6-8(14)13-3-4-15-7-9(10,11)12/h2-7H2,1H3,(H,13,14).
What are the key properties of 2-propylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide?
2-propylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide 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 2-propylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide is sourced from PubChem (CID 78894174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).