1-(4-methylphenyl)-2-(trifluoromethylsulfanyl)ethanone

C10H9F3OS — CID 102135662

IUPAC1-(4-methylphenyl)-2-(trifluoromethylsulfanyl)ethanone
SMILESCc1ccc(C(=O)CSC(F)(F)F)cc1
InChIInChI=1S/C10H9F3OS/c1-7-2-4-8(5-3-7)9(14)6-15-10(11,12)13/h2-5H,6H2,1H3
InChIKeyVEKAOFGMAHBSRG-UHFFFAOYSA-N
MW234.24 g/mol
LogP3.43
Rot. Bonds3

About 1-(4-methylphenyl)-2-(trifluoromethylsulfanyl)ethanone

1-(4-methylphenyl)-2-(trifluoromethylsulfanyl)ethanone (PubChem CID 102135662) has the molecular formula C10H9F3OS and a molecular weight of 234.24 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-(trifluoromethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-(trifluoromethylsulfanyl)ethanone
PubChem CID102135662
Molecular FormulaC10H9F3OS
Molecular Weight234.24 g/mol
Exact Mass234.03
IUPAC Name1-(4-methylphenyl)-2-(trifluoromethylsulfanyl)ethanone
SMILESCc1ccc(C(=O)CSC(F)(F)F)cc1
InChIInChI=1S/C10H9F3OS/c1-7-2-4-8(5-3-7)9(14)6-15-10(11,12)13/h2-5H,6H2,1H3
InChIKeyVEKAOFGMAHBSRG-UHFFFAOYSA-N
XLogP3.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-(trifluoromethylsulfanyl)ethanone?
The IUPAC name of 1-(4-methylphenyl)-2-(trifluoromethylsulfanyl)ethanone (CID 102135662) is 1-(4-methylphenyl)-2-(trifluoromethylsulfanyl)ethanone.
What is the SMILES notation for 1-(4-methylphenyl)-2-(trifluoromethylsulfanyl)ethanone?
The canonical SMILES for 1-(4-methylphenyl)-2-(trifluoromethylsulfanyl)ethanone is Cc1ccc(C(=O)CSC(F)(F)F)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-(trifluoromethylsulfanyl)ethanone?
The InChIKey is VEKAOFGMAHBSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3OS/c1-7-2-4-8(5-3-7)9(14)6-15-10(11,12)13/h2-5H,6H2,1H3.
What are the key properties of 1-(4-methylphenyl)-2-(trifluoromethylsulfanyl)ethanone?
1-(4-methylphenyl)-2-(trifluoromethylsulfanyl)ethanone has a molecular weight of 234.24 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-(trifluoromethylsulfanyl)ethanone is sourced from PubChem (CID 102135662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).