[4-(2-methylsulfonylethylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine

C11H14F3NO2S2 — CID 55246228

IUPAC[4-(2-methylsulfonylethylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine
SMILESCS(=O)(=O)CCSc1ccc(CN)c(C(F)(F)F)c1
InChIInChI=1S/C11H14F3NO2S2/c1-19(16,17)5-4-18-9-3-2-8(7-15)10(6-9)11(12,13)14/h2-3,6H,4-5,7,15H2,1H3
InChIKeyGJGWULXGTHBPJO-UHFFFAOYSA-N
MW313.37 g/mol
LogP2.30
Rot. Bonds5

About [4-(2-methylsulfonylethylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine

[4-(2-methylsulfonylethylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine (PubChem CID 55246228) has the molecular formula C11H14F3NO2S2 and a molecular weight of 313.37 g/mol. Its IUPAC name is [4-(2-methylsulfonylethylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name[4-(2-methylsulfonylethylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine
PubChem CID55246228
Molecular FormulaC11H14F3NO2S2
Molecular Weight313.37 g/mol
Exact Mass313.04
IUPAC Name[4-(2-methylsulfonylethylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine
SMILESCS(=O)(=O)CCSc1ccc(CN)c(C(F)(F)F)c1
InChIInChI=1S/C11H14F3NO2S2/c1-19(16,17)5-4-18-9-3-2-8(7-15)10(6-9)11(12,13)14/h2-3,6H,4-5,7,15H2,1H3
InChIKeyGJGWULXGTHBPJO-UHFFFAOYSA-N
XLogP2.30
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(2-methylsulfonylethylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of [4-(2-methylsulfonylethylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine (CID 55246228) is [4-(2-methylsulfonylethylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for [4-(2-methylsulfonylethylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for [4-(2-methylsulfonylethylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine is CS(=O)(=O)CCSc1ccc(CN)c(C(F)(F)F)c1.
What is the InChIKey of [4-(2-methylsulfonylethylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine?
The InChIKey is GJGWULXGTHBPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2S2/c1-19(16,17)5-4-18-9-3-2-8(7-15)10(6-9)11(12,13)14/h2-3,6H,4-5,7,15H2,1H3.
What are the key properties of [4-(2-methylsulfonylethylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine?
[4-(2-methylsulfonylethylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine has a molecular weight of 313.37 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylsulfonylethylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 55246228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).