3-[3-(trifluoromethylsulfinyl)phenyl]prop-2-enamide

C10H8F3NO2S — CID 91444164

IUPAC3-[3-(trifluoromethylsulfinyl)phenyl]prop-2-enamide
SMILESNC(=O)C=Cc1cccc(S(=O)C(F)(F)F)c1
InChIInChI=1S/C10H8F3NO2S/c11-10(12,13)17(16)8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H2,14,15)
InChIKeySJIZKYFSYMKRPD-UHFFFAOYSA-N
MW263.24 g/mol
LogP1.81
Rot. Bonds3

About 3-[3-(trifluoromethylsulfinyl)phenyl]prop-2-enamide

3-[3-(trifluoromethylsulfinyl)phenyl]prop-2-enamide (PubChem CID 91444164) has the molecular formula C10H8F3NO2S and a molecular weight of 263.24 g/mol. Its IUPAC name is 3-[3-(trifluoromethylsulfinyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-[3-(trifluoromethylsulfinyl)phenyl]prop-2-enamide
PubChem CID91444164
Molecular FormulaC10H8F3NO2S
Molecular Weight263.24 g/mol
Exact Mass263.02
IUPAC Name3-[3-(trifluoromethylsulfinyl)phenyl]prop-2-enamide
SMILESNC(=O)C=Cc1cccc(S(=O)C(F)(F)F)c1
InChIInChI=1S/C10H8F3NO2S/c11-10(12,13)17(16)8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H2,14,15)
InChIKeySJIZKYFSYMKRPD-UHFFFAOYSA-N
XLogP1.81
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 51.81
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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Related Compounds

3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
CID 69489696
(Z)-3-(3-iodophenyl)prop-2-enamide
CID 131504945
(Z)-3-(3-ethenylphenyl)prop-2-enamide
CID 55267303
(Z)-3-(3-bromophenyl)prop-2-enamide
CID 11775854
(Z)-3-[3-(3-fluorophenyl)phenyl]prop-2-enamide
CID 170876888
3-(3-methylsulfanylphenyl)prop-2-enamide
CID 169481437
3-(3-acetamidophenyl)prop-2-enamide
CID 169482180
3-(3-nitrophenyl)prop-2-enamide
CID 692292
(Z)-3-(3-pyrrol-1-ylphenyl)prop-2-enamide
CID 170876867
3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enamide
CID 2749161
3-(4-bromo-3-fluorophenyl)prop-2-enamide
CID 169482722
(Z)-3-[3-(4-acetylphenyl)phenyl]prop-2-enamide
CID 170877551

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethylsulfinyl)phenyl]prop-2-enamide?
The IUPAC name of 3-[3-(trifluoromethylsulfinyl)phenyl]prop-2-enamide (CID 91444164) is 3-[3-(trifluoromethylsulfinyl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-[3-(trifluoromethylsulfinyl)phenyl]prop-2-enamide?
The canonical SMILES for 3-[3-(trifluoromethylsulfinyl)phenyl]prop-2-enamide is NC(=O)C=Cc1cccc(S(=O)C(F)(F)F)c1.
What is the InChIKey of 3-[3-(trifluoromethylsulfinyl)phenyl]prop-2-enamide?
The InChIKey is SJIZKYFSYMKRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO2S/c11-10(12,13)17(16)8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H2,14,15).
What are the key properties of 3-[3-(trifluoromethylsulfinyl)phenyl]prop-2-enamide?
3-[3-(trifluoromethylsulfinyl)phenyl]prop-2-enamide has a molecular weight of 263.24 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethylsulfinyl)phenyl]prop-2-enamide is sourced from PubChem (CID 91444164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).