2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]prop-2-en-1-one

C11H9F3OS — CID 146008520

IUPAC2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]prop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C11H9F3OS/c1-7(2)10(15)8-3-5-9(6-4-8)16-11(12,13)14/h3-6H,1H2,2H3
InChIKeyMBJAPBOBYDOJIH-UHFFFAOYSA-N
MW246.25 g/mol
LogP4.06
Rot. Bonds3

About 2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]prop-2-en-1-one

2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]prop-2-en-1-one (PubChem CID 146008520) has the molecular formula C11H9F3OS and a molecular weight of 246.25 g/mol. Its IUPAC name is 2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]prop-2-en-1-one
PubChem CID146008520
Molecular FormulaC11H9F3OS
Molecular Weight246.25 g/mol
Exact Mass246.03
IUPAC Name2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]prop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C11H9F3OS/c1-7(2)10(15)8-3-5-9(6-4-8)16-11(12,13)14/h3-6H,1H2,2H3
InChIKeyMBJAPBOBYDOJIH-UHFFFAOYSA-N
XLogP4.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-prop-1-en-2-yl-4-(trifluoromethylsulfanyl)benzene
CID 67046987
1-(1-fluoroethenyl)-4-(trifluoromethylsulfanyl)benzene
CID 145093427
(4-fluorophenyl)-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 3021172
4-methyl-N'-[4-(trifluoromethylsulfanyl)benzoyl]benzohydrazide
CID 9086775
[2-oxo-2-[4-(trifluoromethylsulfanyl)phenyl]ethyl] acetate
CID 146008528
N-(2-acetamidoethyl)-4-(trifluoromethylsulfanyl)benzamide
CID 30598296
1-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]-4-(trifluoromethylsulfanyl)benzene
CID 20502151
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one
CID 115780906
2-phenyl-1-[4-(trifluoromethylsulfanyl)phenyl]ethanone
CID 146008554
N,N-bis(2-hydroxyethyl)-4-(trifluoromethylsulfanyl)benzamide
CID 61236211
(3,5-difluoro-4-pyridinyl)-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 90008142
1-(4-chlorophenyl)-2-methylprop-2-en-1-one;N-methylmethanamine
CID 70493834

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]prop-2-en-1-one?
The IUPAC name of 2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]prop-2-en-1-one (CID 146008520) is 2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]prop-2-en-1-one is C=C(C)C(=O)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]prop-2-en-1-one?
The InChIKey is MBJAPBOBYDOJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3OS/c1-7(2)10(15)8-3-5-9(6-4-8)16-11(12,13)14/h3-6H,1H2,2H3.
What are the key properties of 2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]prop-2-en-1-one?
2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]prop-2-en-1-one has a molecular weight of 246.25 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 146008520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).