2-propylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide

C10H18F3NO2S — CID 78896820

IUPAC2-propylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide
SMILESCCCSCC(=O)NCCCOCC(F)(F)F
InChIInChI=1S/C10H18F3NO2S/c1-2-6-17-7-9(15)14-4-3-5-16-8-10(11,12)13/h2-8H2,1H3,(H,14,15)
InChIKeyHTXFOLZWRNQKFN-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.21
Rot. Bonds9

About 2-propylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide

2-propylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide (PubChem CID 78896820) has the molecular formula C10H18F3NO2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 2-propylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide.

Molecular Properties

Compound Name2-propylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide
PubChem CID78896820
Molecular FormulaC10H18F3NO2S
Molecular Weight273.32 g/mol
Exact Mass273.10
IUPAC Name2-propylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide
SMILESCCCSCC(=O)NCCCOCC(F)(F)F
InChIInChI=1S/C10H18F3NO2S/c1-2-6-17-7-9(15)14-4-3-5-16-8-10(11,12)13/h2-8H2,1H3,(H,14,15)
InChIKeyHTXFOLZWRNQKFN-UHFFFAOYSA-N
XLogP2.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.21
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-[3-(2,2,2-trifluoroethoxy)propyl]acetamide?
The IUPAC name of 2-propylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide (CID 78896820) is 2-propylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide.
What is the SMILES notation for 2-propylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide?
The canonical SMILES for 2-propylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide is CCCSCC(=O)NCCCOCC(F)(F)F.
What is the InChIKey of 2-propylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide?
The InChIKey is HTXFOLZWRNQKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO2S/c1-2-6-17-7-9(15)14-4-3-5-16-8-10(11,12)13/h2-8H2,1H3,(H,14,15).
What are the key properties of 2-propylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide?
2-propylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide has a molecular weight of 273.32 g/mol, XLogP of 2.21, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide is sourced from PubChem (CID 78896820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).