1-chloro-3-[2-methylsulfanyl-4-(trifluoromethoxy)phenyl]propan-2-one

C11H10ClF3O2S — CID 170836527

IUPAC1-chloro-3-[2-methylsulfanyl-4-(trifluoromethoxy)phenyl]propan-2-one
SMILESCSc1cc(OC(F)(F)F)ccc1CC(=O)CCl
InChIInChI=1S/C11H10ClF3O2S/c1-18-10-5-9(17-11(13,14)15)3-2-7(10)4-8(16)6-12/h2-3,5H,4,6H2,1H3
InChIKeyUVJKWBJZAYPXIS-UHFFFAOYSA-N
MW298.71 g/mol
LogP3.66
Rot. Bonds5

About 1-chloro-3-[2-methylsulfanyl-4-(trifluoromethoxy)phenyl]propan-2-one

1-chloro-3-[2-methylsulfanyl-4-(trifluoromethoxy)phenyl]propan-2-one (PubChem CID 170836527) has the molecular formula C11H10ClF3O2S and a molecular weight of 298.71 g/mol. Its IUPAC name is 1-chloro-3-[2-methylsulfanyl-4-(trifluoromethoxy)phenyl]propan-2-one.

Molecular Properties

Compound Name1-chloro-3-[2-methylsulfanyl-4-(trifluoromethoxy)phenyl]propan-2-one
PubChem CID170836527
Molecular FormulaC11H10ClF3O2S
Molecular Weight298.71 g/mol
Exact Mass298.00
IUPAC Name1-chloro-3-[2-methylsulfanyl-4-(trifluoromethoxy)phenyl]propan-2-one
SMILESCSc1cc(OC(F)(F)F)ccc1CC(=O)CCl
InChIInChI=1S/C11H10ClF3O2S/c1-18-10-5-9(17-11(13,14)15)3-2-7(10)4-8(16)6-12/h2-3,5H,4,6H2,1H3
InChIKeyUVJKWBJZAYPXIS-UHFFFAOYSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.71
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-chloro-3-[2-methylsulfanyl-4-(trifluoromethoxy)phenyl]propan-2-one 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

1-chloro-3-(4-chloro-2-methylsulfanylphenyl)propan-2-one
CID 170836881
1-chloro-2-methylsulfanyl-4-(trifluoromethoxy)benzene
CID 170998677
1-bromo-3-[2-(chloromethyl)-4-(trifluoromethoxy)phenyl]propan-2-one
CID 134616058
1-(3-chloropropyl)-4-(difluoromethoxy)-2-methylsulfanylbenzene
CID 118848020
1-bromo-3-[2-chloro-4-(trifluoromethoxy)phenyl]propan-2-one
CID 134616227
2-(chloromethyl)-1-ethyl-4-(trifluoromethoxy)benzene
CID 170998693
1-[4-(bromomethyl)-3-methylsulfanylphenyl]-3-chloropropan-2-one
CID 131410939
2-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]acetic acid
CID 170998746
1-chloro-3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836877
2-chloro-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]ethanone
CID 170997940
[3-(trifluoromethoxy)phenyl] acetate
CID 20717735
1-chloro-3-(2-fluoro-6-methylsulfanylphenyl)propan-2-one
CID 170836622

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[2-methylsulfanyl-4-(trifluoromethoxy)phenyl]propan-2-one?
The IUPAC name of 1-chloro-3-[2-methylsulfanyl-4-(trifluoromethoxy)phenyl]propan-2-one (CID 170836527) is 1-chloro-3-[2-methylsulfanyl-4-(trifluoromethoxy)phenyl]propan-2-one.
What is the SMILES notation for 1-chloro-3-[2-methylsulfanyl-4-(trifluoromethoxy)phenyl]propan-2-one?
The canonical SMILES for 1-chloro-3-[2-methylsulfanyl-4-(trifluoromethoxy)phenyl]propan-2-one is CSc1cc(OC(F)(F)F)ccc1CC(=O)CCl.
What is the InChIKey of 1-chloro-3-[2-methylsulfanyl-4-(trifluoromethoxy)phenyl]propan-2-one?
The InChIKey is UVJKWBJZAYPXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3O2S/c1-18-10-5-9(17-11(13,14)15)3-2-7(10)4-8(16)6-12/h2-3,5H,4,6H2,1H3.
What are the key properties of 1-chloro-3-[2-methylsulfanyl-4-(trifluoromethoxy)phenyl]propan-2-one?
1-chloro-3-[2-methylsulfanyl-4-(trifluoromethoxy)phenyl]propan-2-one has a molecular weight of 298.71 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[2-methylsulfanyl-4-(trifluoromethoxy)phenyl]propan-2-one is sourced from PubChem (CID 170836527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).