2-chloro-2-(3-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone

C16H12ClF3OS — CID 15603337

IUPAC2-chloro-2-(3-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESCSc1cccc(C(Cl)C(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H12ClF3OS/c1-22-13-7-3-4-10(9-13)14(17)15(21)11-5-2-6-12(8-11)16(18,19)20/h2-9,14H,1H3
InChIKeyLWFQSCQXESMGEL-UHFFFAOYSA-N
MW344.79 g/mol
LogP5.59
Rot. Bonds4

About 2-chloro-2-(3-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone

2-chloro-2-(3-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 15603337) has the molecular formula C16H12ClF3OS and a molecular weight of 344.79 g/mol. Its IUPAC name is 2-chloro-2-(3-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-chloro-2-(3-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID15603337
Molecular FormulaC16H12ClF3OS
Molecular Weight344.79 g/mol
Exact Mass344.02
IUPAC Name2-chloro-2-(3-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESCSc1cccc(C(Cl)C(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H12ClF3OS/c1-22-13-7-3-4-10(9-13)14(17)15(21)11-5-2-6-12(8-11)16(18,19)20/h2-9,14H,1H3
InChIKeyLWFQSCQXESMGEL-UHFFFAOYSA-N
XLogP5.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.79
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-2-(3-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-methylsulfanylphenyl)-3-(trifluoromethyl)benzamide
CID 2665623
2-amino-1-[3-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 141033390
(1,1-dichloropropan-2-ylideneamino) 3-(trifluoromethyl)benzoate
CID 88682315
2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone
CID 159329806
2-chloro-2-(4-methylsulfanylphenyl)-1-phenylethanone
CID 54342161
(2S)-2-[3-(trifluoromethyl)benzoyl]butanoic acid
CID 95048187
2-(hydroxymethyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-one
CID 116996896
2-methyl-1-[3-[3-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 94301681
2,2-dichloro-1-(3-methylsulfanylphenyl)ethanol
CID 164892104
2-chloro-2-(3-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 67929903
N-(3-methylsulfanylphenyl)-4-(trifluoromethyl)benzamide
CID 8003067
[4-[3-(trifluoromethyl)benzoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 162354741

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(3-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-chloro-2-(3-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone (CID 15603337) is 2-chloro-2-(3-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-chloro-2-(3-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-chloro-2-(3-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone is CSc1cccc(C(Cl)C(=O)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-chloro-2-(3-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is LWFQSCQXESMGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3OS/c1-22-13-7-3-4-10(9-13)14(17)15(21)11-5-2-6-12(8-11)16(18,19)20/h2-9,14H,1H3.
What are the key properties of 2-chloro-2-(3-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone?
2-chloro-2-(3-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 344.79 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(3-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 15603337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).