2-methylsulfanyl-5-(trifluoromethyl)aniline

C8H8F3NS — CID 606105

IUPAC2-methylsulfanyl-5-(trifluoromethyl)aniline
SMILESCSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C8H8F3NS/c1-13-7-3-2-5(4-6(7)12)8(9,10)11/h2-4H,12H2,1H3
InChIKeyOQFOLJGOVFYDHZ-UHFFFAOYSA-N
MW207.22 g/mol
LogP3.01
Rot. Bonds1

About 2-methylsulfanyl-5-(trifluoromethyl)aniline

2-methylsulfanyl-5-(trifluoromethyl)aniline (PubChem CID 606105) has the molecular formula C8H8F3NS and a molecular weight of 207.22 g/mol. Its IUPAC name is 2-methylsulfanyl-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-methylsulfanyl-5-(trifluoromethyl)aniline
PubChem CID606105
Molecular FormulaC8H8F3NS
Molecular Weight207.22 g/mol
Exact Mass207.03
IUPAC Name2-methylsulfanyl-5-(trifluoromethyl)aniline
SMILESCSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C8H8F3NS/c1-13-7-3-2-5(4-6(7)12)8(9,10)11/h2-4H,12H2,1H3
InChIKeyOQFOLJGOVFYDHZ-UHFFFAOYSA-N
XLogP3.01
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-(trifluoromethyl)aniline?
The IUPAC name of 2-methylsulfanyl-5-(trifluoromethyl)aniline (CID 606105) is 2-methylsulfanyl-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-methylsulfanyl-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-methylsulfanyl-5-(trifluoromethyl)aniline is CSc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 2-methylsulfanyl-5-(trifluoromethyl)aniline?
The InChIKey is OQFOLJGOVFYDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NS/c1-13-7-3-2-5(4-6(7)12)8(9,10)11/h2-4H,12H2,1H3.
What are the key properties of 2-methylsulfanyl-5-(trifluoromethyl)aniline?
2-methylsulfanyl-5-(trifluoromethyl)aniline has a molecular weight of 207.22 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-(trifluoromethyl)aniline is sourced from PubChem (CID 606105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).