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

C11H20F3NO2S — CID 86929052

IUPAC2-tert-butylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide
SMILESCC(C)(C)SCC(=O)NCCCOCC(F)(F)F
InChIInChI=1S/C11H20F3NO2S/c1-10(2,3)18-7-9(16)15-5-4-6-17-8-11(12,13)14/h4-8H2,1-3H3,(H,15,16)
InChIKeyBZWIYHRDWJKBGB-UHFFFAOYSA-N
MW287.35 g/mol
LogP2.60
Rot. Bonds7

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

2-tert-butylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide (PubChem CID 86929052) has the molecular formula C11H20F3NO2S and a molecular weight of 287.35 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide.

Molecular Properties

Compound Name2-tert-butylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide
PubChem CID86929052
Molecular FormulaC11H20F3NO2S
Molecular Weight287.35 g/mol
Exact Mass287.12
IUPAC Name2-tert-butylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide
SMILESCC(C)(C)SCC(=O)NCCCOCC(F)(F)F
InChIInChI=1S/C11H20F3NO2S/c1-10(2,3)18-7-9(16)15-5-4-6-17-8-11(12,13)14/h4-8H2,1-3H3,(H,15,16)
InChIKeyBZWIYHRDWJKBGB-UHFFFAOYSA-N
XLogP2.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 52.60
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-tert-butylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide?
The IUPAC name of 2-tert-butylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide (CID 86929052) is 2-tert-butylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide.
What is the SMILES notation for 2-tert-butylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide?
The canonical SMILES for 2-tert-butylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide is CC(C)(C)SCC(=O)NCCCOCC(F)(F)F.
What is the InChIKey of 2-tert-butylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide?
The InChIKey is BZWIYHRDWJKBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NO2S/c1-10(2,3)18-7-9(16)15-5-4-6-17-8-11(12,13)14/h4-8H2,1-3H3,(H,15,16).
What are the key properties of 2-tert-butylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide?
2-tert-butylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide has a molecular weight of 287.35 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide is sourced from PubChem (CID 86929052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).