2,2,2-trifluoro-1-[3-(3-methylbutylsulfanyl)phenyl]ethanone

C13H15F3OS — CID 91655294

IUPAC2,2,2-trifluoro-1-[3-(3-methylbutylsulfanyl)phenyl]ethanone
SMILESCC(C)CCSc1cccc(C(=O)C(F)(F)F)c1
InChIInChI=1S/C13H15F3OS/c1-9(2)6-7-18-11-5-3-4-10(8-11)12(17)13(14,15)16/h3-5,8-9H,6-7H2,1-2H3
InChIKeyXKQBUXMRSZYURK-UHFFFAOYSA-N
MW276.32 g/mol
LogP4.57
Rot. Bonds5

About 2,2,2-trifluoro-1-[3-(3-methylbutylsulfanyl)phenyl]ethanone

2,2,2-trifluoro-1-[3-(3-methylbutylsulfanyl)phenyl]ethanone (PubChem CID 91655294) has the molecular formula C13H15F3OS and a molecular weight of 276.32 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-(3-methylbutylsulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-(3-methylbutylsulfanyl)phenyl]ethanone
PubChem CID91655294
Molecular FormulaC13H15F3OS
Molecular Weight276.32 g/mol
Exact Mass276.08
IUPAC Name2,2,2-trifluoro-1-[3-(3-methylbutylsulfanyl)phenyl]ethanone
SMILESCC(C)CCSc1cccc(C(=O)C(F)(F)F)c1
InChIInChI=1S/C13H15F3OS/c1-9(2)6-7-18-11-5-3-4-10(8-11)12(17)13(14,15)16/h3-5,8-9H,6-7H2,1-2H3
InChIKeyXKQBUXMRSZYURK-UHFFFAOYSA-N
XLogP4.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-methylpropylsulfanyl)benzoic acid
CID 22487103
3-(3-methylbut-3-enylsulfanyl)benzoic acid
CID 114471347
2,2-difluoro-3-methyl-1-(3-methylphenyl)butan-1-one
CID 142960653
N-methyl-1-[3-(3-methylbutylsulfanyl)phenyl]methanamine
CID 66347042
1-[3-(3-fluoropropylsulfanyl)phenyl]ethanone
CID 81114648
3-(3-ethoxypropylsulfanyl)benzoic acid
CID 65176664
methyl 3-(2-methylpropylsulfanyl)benzoate
CID 118342668
3-(4-methoxybutylsulfanyl)benzoic acid
CID 104646831
1-[2-chloro-4-(3-methylbutylsulfanyl)phenyl]ethanone
CID 107750492
2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone
CID 159329806
3-hydroxy-1-methyl-6-(3-methylbutylsulfanyl)-3H-indol-2-one
CID 107762239
3-pent-3-ynylsulfanylbenzoic acid
CID 104804223

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-(3-methylbutylsulfanyl)phenyl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[3-(3-methylbutylsulfanyl)phenyl]ethanone (CID 91655294) is 2,2,2-trifluoro-1-[3-(3-methylbutylsulfanyl)phenyl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-(3-methylbutylsulfanyl)phenyl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[3-(3-methylbutylsulfanyl)phenyl]ethanone is CC(C)CCSc1cccc(C(=O)C(F)(F)F)c1.
What is the InChIKey of 2,2,2-trifluoro-1-[3-(3-methylbutylsulfanyl)phenyl]ethanone?
The InChIKey is XKQBUXMRSZYURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3OS/c1-9(2)6-7-18-11-5-3-4-10(8-11)12(17)13(14,15)16/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-1-[3-(3-methylbutylsulfanyl)phenyl]ethanone?
2,2,2-trifluoro-1-[3-(3-methylbutylsulfanyl)phenyl]ethanone has a molecular weight of 276.32 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[3-(3-methylbutylsulfanyl)phenyl]ethanone is sourced from PubChem (CID 91655294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).