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

C7H12F3NO2S — CID 78846856

IUPAC2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide
SMILESCSCC(=O)NCCOCC(F)(F)F
InChIInChI=1S/C7H12F3NO2S/c1-14-4-6(12)11-2-3-13-5-7(8,9)10/h2-5H2,1H3,(H,11,12)
InChIKeyAEDLTYOOYVSEAU-UHFFFAOYSA-N
MW231.24 g/mol
LogP1.04
Rot. Bonds6

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

2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide (PubChem CID 78846856) has the molecular formula C7H12F3NO2S and a molecular weight of 231.24 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide
PubChem CID78846856
Molecular FormulaC7H12F3NO2S
Molecular Weight231.24 g/mol
Exact Mass231.05
IUPAC Name2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide
SMILESCSCC(=O)NCCOCC(F)(F)F
InChIInChI=1S/C7H12F3NO2S/c1-14-4-6(12)11-2-3-13-5-7(8,9)10/h2-5H2,1H3,(H,11,12)
InChIKeyAEDLTYOOYVSEAU-UHFFFAOYSA-N
XLogP1.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 51.04
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-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide?
The IUPAC name of 2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide (CID 78846856) is 2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide.
What is the SMILES notation for 2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide?
The canonical SMILES for 2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide is CSCC(=O)NCCOCC(F)(F)F.
What is the InChIKey of 2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide?
The InChIKey is AEDLTYOOYVSEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2S/c1-14-4-6(12)11-2-3-13-5-7(8,9)10/h2-5H2,1H3,(H,11,12).
What are the key properties of 2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide?
2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide has a molecular weight of 231.24 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide is sourced from PubChem (CID 78846856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).