1,1,1-trifluoro-4-(4-methylsulfanylphenyl)but-3-en-2-one

C11H9F3OS — CID 57032546

IUPAC1,1,1-trifluoro-4-(4-methylsulfanylphenyl)but-3-en-2-one
SMILESCSc1ccc(C=CC(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H9F3OS/c1-16-9-5-2-8(3-6-9)4-7-10(15)11(12,13)14/h2-7H,1H3
InChIKeyDRDJCUPRTCJAFV-UHFFFAOYSA-N
MW246.25 g/mol
LogP3.55
Rot. Bonds3

About 1,1,1-trifluoro-4-(4-methylsulfanylphenyl)but-3-en-2-one

1,1,1-trifluoro-4-(4-methylsulfanylphenyl)but-3-en-2-one (PubChem CID 57032546) has the molecular formula C11H9F3OS and a molecular weight of 246.25 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(4-methylsulfanylphenyl)but-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(4-methylsulfanylphenyl)but-3-en-2-one
PubChem CID57032546
Molecular FormulaC11H9F3OS
Molecular Weight246.25 g/mol
Exact Mass246.03
IUPAC Name1,1,1-trifluoro-4-(4-methylsulfanylphenyl)but-3-en-2-one
SMILESCSc1ccc(C=CC(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H9F3OS/c1-16-9-5-2-8(3-6-9)4-7-10(15)11(12,13)14/h2-7H,1H3
InChIKeyDRDJCUPRTCJAFV-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
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

4-(4-methylsulfanylphenyl)but-3-en-2-one
CID 54442603
(E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5378556
methyl 3-(4-methylsulfanylphenyl)prop-2-enoate
CID 6624383
ethane;4-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]benzenesulfonamide
CID 143172848
1-methylsulfanyl-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
CID 12652959
1-cyclopropyl-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 162468006
1-(4-acetylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 154772812
tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobut-1-enyl)phenoxy]acetate
CID 57277064
(E)-3-(4-methylsulfanylphenyl)-1-[3-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 5379882
1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 625655
3-(4-methylsulfanylphenyl)-N-phenylprop-2-enamide
CID 4879248
(Z)-N-(2-hydroxyethyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 141167180

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(4-methylsulfanylphenyl)but-3-en-2-one?
The IUPAC name of 1,1,1-trifluoro-4-(4-methylsulfanylphenyl)but-3-en-2-one (CID 57032546) is 1,1,1-trifluoro-4-(4-methylsulfanylphenyl)but-3-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-(4-methylsulfanylphenyl)but-3-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-(4-methylsulfanylphenyl)but-3-en-2-one is CSc1ccc(C=CC(=O)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-4-(4-methylsulfanylphenyl)but-3-en-2-one?
The InChIKey is DRDJCUPRTCJAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3OS/c1-16-9-5-2-8(3-6-9)4-7-10(15)11(12,13)14/h2-7H,1H3.
What are the key properties of 1,1,1-trifluoro-4-(4-methylsulfanylphenyl)but-3-en-2-one?
1,1,1-trifluoro-4-(4-methylsulfanylphenyl)but-3-en-2-one has a molecular weight of 246.25 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(4-methylsulfanylphenyl)but-3-en-2-one is sourced from PubChem (CID 57032546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).