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

C11H10ClF3OS2 — CID 166641078

IUPAC1-chloro-1-[4-methylsulfanyl-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESCSc1ccc(C(Cl)C(C)=O)c(SC(F)(F)F)c1
InChIInChI=1S/C11H10ClF3OS2/c1-6(16)10(12)8-4-3-7(17-2)5-9(8)18-11(13,14)15/h3-5,10H,1-2H3
InChIKeyYYXPWEKLLPNBSD-UHFFFAOYSA-N
MW314.78 g/mol
LogP4.89
Rot. Bonds4

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

1-chloro-1-[4-methylsulfanyl-2-(trifluoromethylsulfanyl)phenyl]propan-2-one (PubChem CID 166641078) has the molecular formula C11H10ClF3OS2 and a molecular weight of 314.78 g/mol. Its IUPAC name is 1-chloro-1-[4-methylsulfanyl-2-(trifluoromethylsulfanyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-chloro-1-[4-methylsulfanyl-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
PubChem CID166641078
Molecular FormulaC11H10ClF3OS2
Molecular Weight314.78 g/mol
Exact Mass313.98
IUPAC Name1-chloro-1-[4-methylsulfanyl-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESCSc1ccc(C(Cl)C(C)=O)c(SC(F)(F)F)c1
InChIInChI=1S/C11H10ClF3OS2/c1-6(16)10(12)8-4-3-7(17-2)5-9(8)18-11(13,14)15/h3-5,10H,1-2H3
InChIKeyYYXPWEKLLPNBSD-UHFFFAOYSA-N
XLogP4.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.78
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-[4-methylsulfanyl-2-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The IUPAC name of 1-chloro-1-[4-methylsulfanyl-2-(trifluoromethylsulfanyl)phenyl]propan-2-one (CID 166641078) is 1-chloro-1-[4-methylsulfanyl-2-(trifluoromethylsulfanyl)phenyl]propan-2-one.
What is the SMILES notation for 1-chloro-1-[4-methylsulfanyl-2-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The canonical SMILES for 1-chloro-1-[4-methylsulfanyl-2-(trifluoromethylsulfanyl)phenyl]propan-2-one is CSc1ccc(C(Cl)C(C)=O)c(SC(F)(F)F)c1.
What is the InChIKey of 1-chloro-1-[4-methylsulfanyl-2-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The InChIKey is YYXPWEKLLPNBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3OS2/c1-6(16)10(12)8-4-3-7(17-2)5-9(8)18-11(13,14)15/h3-5,10H,1-2H3.
What are the key properties of 1-chloro-1-[4-methylsulfanyl-2-(trifluoromethylsulfanyl)phenyl]propan-2-one?
1-chloro-1-[4-methylsulfanyl-2-(trifluoromethylsulfanyl)phenyl]propan-2-one has a molecular weight of 314.78 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-[4-methylsulfanyl-2-(trifluoromethylsulfanyl)phenyl]propan-2-one is sourced from PubChem (CID 166641078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).