N-(2-methyl-2-methylsulfanylpropyl)-4-(trifluoromethylsulfonyl)aniline

C12H16F3NO2S2 — CID 115663481

IUPACN-(2-methyl-2-methylsulfanylpropyl)-4-(trifluoromethylsulfonyl)aniline
SMILESCSC(C)(C)CNc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H16F3NO2S2/c1-11(2,19-3)8-16-9-4-6-10(7-5-9)20(17,18)12(13,14)15/h4-7,16H,8H2,1-3H3
InChIKeyLQCUYTGNENWYPH-UHFFFAOYSA-N
MW327.39 g/mol
LogP3.53
Rot. Bonds5

About N-(2-methyl-2-methylsulfanylpropyl)-4-(trifluoromethylsulfonyl)aniline

N-(2-methyl-2-methylsulfanylpropyl)-4-(trifluoromethylsulfonyl)aniline (PubChem CID 115663481) has the molecular formula C12H16F3NO2S2 and a molecular weight of 327.39 g/mol. Its IUPAC name is N-(2-methyl-2-methylsulfanylpropyl)-4-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-(2-methyl-2-methylsulfanylpropyl)-4-(trifluoromethylsulfonyl)aniline
PubChem CID115663481
Molecular FormulaC12H16F3NO2S2
Molecular Weight327.39 g/mol
Exact Mass327.06
IUPAC NameN-(2-methyl-2-methylsulfanylpropyl)-4-(trifluoromethylsulfonyl)aniline
SMILESCSC(C)(C)CNc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H16F3NO2S2/c1-11(2,19-3)8-16-9-4-6-10(7-5-9)20(17,18)12(13,14)15/h4-7,16H,8H2,1-3H3
InChIKeyLQCUYTGNENWYPH-UHFFFAOYSA-N
XLogP3.53
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-2-methylsulfanylpropyl)-4-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-(2-methyl-2-methylsulfanylpropyl)-4-(trifluoromethylsulfonyl)aniline (CID 115663481) is N-(2-methyl-2-methylsulfanylpropyl)-4-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-(2-methyl-2-methylsulfanylpropyl)-4-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-(2-methyl-2-methylsulfanylpropyl)-4-(trifluoromethylsulfonyl)aniline is CSC(C)(C)CNc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of N-(2-methyl-2-methylsulfanylpropyl)-4-(trifluoromethylsulfonyl)aniline?
The InChIKey is LQCUYTGNENWYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2S2/c1-11(2,19-3)8-16-9-4-6-10(7-5-9)20(17,18)12(13,14)15/h4-7,16H,8H2,1-3H3.
What are the key properties of N-(2-methyl-2-methylsulfanylpropyl)-4-(trifluoromethylsulfonyl)aniline?
N-(2-methyl-2-methylsulfanylpropyl)-4-(trifluoromethylsulfonyl)aniline has a molecular weight of 327.39 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-2-methylsulfanylpropyl)-4-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 115663481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).