2-(trifluoromethylsulfanylamino)ethyl acetate

C5H8F3NO2S — CID 129214262

IUPAC2-(trifluoromethylsulfanylamino)ethyl acetate
SMILESCC(=O)OCCNSC(F)(F)F
InChIInChI=1S/C5H8F3NO2S/c1-4(10)11-3-2-9-12-5(6,7)8/h9H,2-3H2,1H3
InChIKeyDSVBKXQTDLWMEQ-UHFFFAOYSA-N
MW203.18 g/mol
LogP1.31
Rot. Bonds4

About 2-(trifluoromethylsulfanylamino)ethyl acetate

2-(trifluoromethylsulfanylamino)ethyl acetate (PubChem CID 129214262) has the molecular formula C5H8F3NO2S and a molecular weight of 203.18 g/mol. Its IUPAC name is 2-(trifluoromethylsulfanylamino)ethyl acetate.

Molecular Properties

Compound Name2-(trifluoromethylsulfanylamino)ethyl acetate
PubChem CID129214262
Molecular FormulaC5H8F3NO2S
Molecular Weight203.18 g/mol
Exact Mass203.02
IUPAC Name2-(trifluoromethylsulfanylamino)ethyl acetate
SMILESCC(=O)OCCNSC(F)(F)F
InChIInChI=1S/C5H8F3NO2S/c1-4(10)11-3-2-9-12-5(6,7)8/h9H,2-3H2,1H3
InChIKeyDSVBKXQTDLWMEQ-UHFFFAOYSA-N
XLogP1.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.18
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfanylamino)ethyl acetate?
The IUPAC name of 2-(trifluoromethylsulfanylamino)ethyl acetate (CID 129214262) is 2-(trifluoromethylsulfanylamino)ethyl acetate.
What is the SMILES notation for 2-(trifluoromethylsulfanylamino)ethyl acetate?
The canonical SMILES for 2-(trifluoromethylsulfanylamino)ethyl acetate is CC(=O)OCCNSC(F)(F)F.
What is the InChIKey of 2-(trifluoromethylsulfanylamino)ethyl acetate?
The InChIKey is DSVBKXQTDLWMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NO2S/c1-4(10)11-3-2-9-12-5(6,7)8/h9H,2-3H2,1H3.
What are the key properties of 2-(trifluoromethylsulfanylamino)ethyl acetate?
2-(trifluoromethylsulfanylamino)ethyl acetate has a molecular weight of 203.18 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfanylamino)ethyl acetate is sourced from PubChem (CID 129214262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).