1-[(1S)-1-(2-methylsulfonylethylsulfanyl)ethyl]-4-(trifluoromethyl)benzene

C12H15F3O2S2 — CID 95315641

IUPAC1-[(1S)-1-(2-methylsulfonylethylsulfanyl)ethyl]-4-(trifluoromethyl)benzene
SMILESC[C@H](SCCS(C)(=O)=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H15F3O2S2/c1-9(18-7-8-19(2,16)17)10-3-5-11(6-4-10)12(13,14)15/h3-6,9H,7-8H2,1-2H3/t9-/m0/s1
InChIKeyWJMGUWSBTVPVBW-VIFPVBQESA-N
MW312.38 g/mol
LogP3.54
Rot. Bonds5

About 1-[(1S)-1-(2-methylsulfonylethylsulfanyl)ethyl]-4-(trifluoromethyl)benzene

1-[(1S)-1-(2-methylsulfonylethylsulfanyl)ethyl]-4-(trifluoromethyl)benzene (PubChem CID 95315641) has the molecular formula C12H15F3O2S2 and a molecular weight of 312.38 g/mol. Its IUPAC name is 1-[(1S)-1-(2-methylsulfonylethylsulfanyl)ethyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(1S)-1-(2-methylsulfonylethylsulfanyl)ethyl]-4-(trifluoromethyl)benzene
PubChem CID95315641
Molecular FormulaC12H15F3O2S2
Molecular Weight312.38 g/mol
Exact Mass312.05
IUPAC Name1-[(1S)-1-(2-methylsulfonylethylsulfanyl)ethyl]-4-(trifluoromethyl)benzene
SMILESC[C@H](SCCS(C)(=O)=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H15F3O2S2/c1-9(18-7-8-19(2,16)17)10-3-5-11(6-4-10)12(13,14)15/h3-6,9H,7-8H2,1-2H3/t9-/m0/s1
InChIKeyWJMGUWSBTVPVBW-VIFPVBQESA-N
XLogP3.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[4-(trifluoromethyl)phenyl]ethyl]propane-1-sulfonamide
CID 61383811
1-[(1R)-1-ethylsulfonylethyl]-4-(trifluoromethyl)benzene
CID 95322532
1-(4-chlorophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
CID 63659724
5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-amine
CID 115820554
[(1R,4R)-4-methylsulfonyloxy-1,4-bis[4-(trifluoromethyl)phenyl]butyl] methanesulfonate
CID 122394942
N,2-dimethyl-2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 115852186
1-heptan-2-yl-4-(trifluoromethyl)benzene
CID 167049973
N-methyl-4-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]butan-2-amine
CID 115848283
(1S)-N,N-dimethyl-1-[4-(trifluoromethyl)phenyl]pentane-1-sulfonamide
CID 91798427
5-[1-[4-(trifluoromethyl)phenyl]ethylsulfonyl]pentan-1-ol
CID 111109450
1-[(2R)-1-bromopropan-2-yl]-4-(trifluoromethyl)benzene
CID 97006533
[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl] methanesulfonate
CID 87402636

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-methylsulfonylethylsulfanyl)ethyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[(1S)-1-(2-methylsulfonylethylsulfanyl)ethyl]-4-(trifluoromethyl)benzene (CID 95315641) is 1-[(1S)-1-(2-methylsulfonylethylsulfanyl)ethyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(1S)-1-(2-methylsulfonylethylsulfanyl)ethyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[(1S)-1-(2-methylsulfonylethylsulfanyl)ethyl]-4-(trifluoromethyl)benzene is C[C@H](SCCS(C)(=O)=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(1S)-1-(2-methylsulfonylethylsulfanyl)ethyl]-4-(trifluoromethyl)benzene?
The InChIKey is WJMGUWSBTVPVBW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15F3O2S2/c1-9(18-7-8-19(2,16)17)10-3-5-11(6-4-10)12(13,14)15/h3-6,9H,7-8H2,1-2H3/t9-/m0/s1.
What are the key properties of 1-[(1S)-1-(2-methylsulfonylethylsulfanyl)ethyl]-4-(trifluoromethyl)benzene?
1-[(1S)-1-(2-methylsulfonylethylsulfanyl)ethyl]-4-(trifluoromethyl)benzene has a molecular weight of 312.38 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-methylsulfonylethylsulfanyl)ethyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 95315641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).