2-chloro-1-[2-methyl-6-(trifluoromethylsulfanyl)phenyl]propan-1-one

C11H10ClF3OS — CID 134617024

IUPAC2-chloro-1-[2-methyl-6-(trifluoromethylsulfanyl)phenyl]propan-1-one
SMILESCc1cccc(SC(F)(F)F)c1C(=O)C(C)Cl
InChIInChI=1S/C11H10ClF3OS/c1-6-4-3-5-8(17-11(13,14)15)9(6)10(16)7(2)12/h3-5,7H,1-2H3
InChIKeyMXTIGUZZPMLMFV-UHFFFAOYSA-N
MW282.71 g/mol
LogP4.42
Rot. Bonds3

About 2-chloro-1-[2-methyl-6-(trifluoromethylsulfanyl)phenyl]propan-1-one

2-chloro-1-[2-methyl-6-(trifluoromethylsulfanyl)phenyl]propan-1-one (PubChem CID 134617024) has the molecular formula C11H10ClF3OS and a molecular weight of 282.71 g/mol. Its IUPAC name is 2-chloro-1-[2-methyl-6-(trifluoromethylsulfanyl)phenyl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[2-methyl-6-(trifluoromethylsulfanyl)phenyl]propan-1-one
PubChem CID134617024
Molecular FormulaC11H10ClF3OS
Molecular Weight282.71 g/mol
Exact Mass282.01
IUPAC Name2-chloro-1-[2-methyl-6-(trifluoromethylsulfanyl)phenyl]propan-1-one
SMILESCc1cccc(SC(F)(F)F)c1C(=O)C(C)Cl
InChIInChI=1S/C11H10ClF3OS/c1-6-4-3-5-8(17-11(13,14)15)9(6)10(16)7(2)12/h3-5,7H,1-2H3
InChIKeyMXTIGUZZPMLMFV-UHFFFAOYSA-N
XLogP4.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.71
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-1-[2-methyl-6-(trifluoromethylsulfanyl)phenyl]propan-1-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-[2,3-bis(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one
CID 166640766
2-bromo-1-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134618668
2-chloro-1-(2,6-dihydroxyphenyl)propan-1-one
CID 130826367
2-bromo-1-[2-methoxy-6-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 170837867
1-[3-amino-2-(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one
CID 118815427
ethyl 2-(2-chloropropanoyl)-3-methylbenzoate
CID 134631728
ethyl 2-(1-chloro-2-oxopropyl)-6-(trifluoromethylsulfanyl)benzoate
CID 134640869
2-methyl-3-(trifluoromethylsulfanyl)phenol
CID 151763665
1-[4-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one
CID 118826727
2-chloro-1-[2-(difluoromethoxy)-6-(trifluoromethoxy)phenyl]propan-1-one
CID 134619510
1,2-bis(trifluoromethylsulfanyl)benzene
CID 90684724
ethyl 2-(2-chloropropanoyl)-3-(trifluoromethoxy)benzoate
CID 134644964

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2-methyl-6-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The IUPAC name of 2-chloro-1-[2-methyl-6-(trifluoromethylsulfanyl)phenyl]propan-1-one (CID 134617024) is 2-chloro-1-[2-methyl-6-(trifluoromethylsulfanyl)phenyl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[2-methyl-6-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The canonical SMILES for 2-chloro-1-[2-methyl-6-(trifluoromethylsulfanyl)phenyl]propan-1-one is Cc1cccc(SC(F)(F)F)c1C(=O)C(C)Cl.
What is the InChIKey of 2-chloro-1-[2-methyl-6-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The InChIKey is MXTIGUZZPMLMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3OS/c1-6-4-3-5-8(17-11(13,14)15)9(6)10(16)7(2)12/h3-5,7H,1-2H3.
What are the key properties of 2-chloro-1-[2-methyl-6-(trifluoromethylsulfanyl)phenyl]propan-1-one?
2-chloro-1-[2-methyl-6-(trifluoromethylsulfanyl)phenyl]propan-1-one has a molecular weight of 282.71 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2-methyl-6-(trifluoromethylsulfanyl)phenyl]propan-1-one is sourced from PubChem (CID 134617024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).