3-(trifluoromethylsulfanyl)prop-2-enamide

C4H4F3NOS — CID 165357187

IUPAC3-(trifluoromethylsulfanyl)prop-2-enamide
SMILESNC(=O)C=CSC(F)(F)F
InChIInChI=1S/C4H4F3NOS/c5-4(6,7)10-2-1-3(8)9/h1-2H,(H2,8,9)
InChIKeyZYIOQPAPISFBOI-UHFFFAOYSA-N
MW171.14 g/mol
LogP1.24
Rot. Bonds2

About 3-(trifluoromethylsulfanyl)prop-2-enamide

3-(trifluoromethylsulfanyl)prop-2-enamide (PubChem CID 165357187) has the molecular formula C4H4F3NOS and a molecular weight of 171.14 g/mol. Its IUPAC name is 3-(trifluoromethylsulfanyl)prop-2-enamide.

Molecular Properties

Compound Name3-(trifluoromethylsulfanyl)prop-2-enamide
PubChem CID165357187
Molecular FormulaC4H4F3NOS
Molecular Weight171.14 g/mol
Exact Mass171.00
IUPAC Name3-(trifluoromethylsulfanyl)prop-2-enamide
SMILESNC(=O)C=CSC(F)(F)F
InChIInChI=1S/C4H4F3NOS/c5-4(6,7)10-2-1-3(8)9/h1-2H,(H2,8,9)
InChIKeyZYIOQPAPISFBOI-UHFFFAOYSA-N
XLogP1.24
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.14
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethylsulfanyl)prop-2-enamide?
The IUPAC name of 3-(trifluoromethylsulfanyl)prop-2-enamide (CID 165357187) is 3-(trifluoromethylsulfanyl)prop-2-enamide.
What is the SMILES notation for 3-(trifluoromethylsulfanyl)prop-2-enamide?
The canonical SMILES for 3-(trifluoromethylsulfanyl)prop-2-enamide is NC(=O)C=CSC(F)(F)F.
What is the InChIKey of 3-(trifluoromethylsulfanyl)prop-2-enamide?
The InChIKey is ZYIOQPAPISFBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F3NOS/c5-4(6,7)10-2-1-3(8)9/h1-2H,(H2,8,9).
What are the key properties of 3-(trifluoromethylsulfanyl)prop-2-enamide?
3-(trifluoromethylsulfanyl)prop-2-enamide has a molecular weight of 171.14 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfanyl)prop-2-enamide is sourced from PubChem (CID 165357187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).