2-ethylsulfanyl-4-(trifluoromethyl)aniline

C9H10F3NS — CID 91876373

IUPAC2-ethylsulfanyl-4-(trifluoromethyl)aniline
SMILESCCSc1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C9H10F3NS/c1-2-14-8-5-6(9(10,11)12)3-4-7(8)13/h3-5H,2,13H2,1H3
InChIKeyWUPFEEHBUIGCPP-UHFFFAOYSA-N
MW221.25 g/mol
LogP3.40
Rot. Bonds2

About 2-ethylsulfanyl-4-(trifluoromethyl)aniline

2-ethylsulfanyl-4-(trifluoromethyl)aniline (PubChem CID 91876373) has the molecular formula C9H10F3NS and a molecular weight of 221.25 g/mol. Its IUPAC name is 2-ethylsulfanyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-ethylsulfanyl-4-(trifluoromethyl)aniline
PubChem CID91876373
Molecular FormulaC9H10F3NS
Molecular Weight221.25 g/mol
Exact Mass221.05
IUPAC Name2-ethylsulfanyl-4-(trifluoromethyl)aniline
SMILESCCSc1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C9H10F3NS/c1-2-14-8-5-6(9(10,11)12)3-4-7(8)13/h3-5H,2,13H2,1H3
InChIKeyWUPFEEHBUIGCPP-UHFFFAOYSA-N
XLogP3.40
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 53.40
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-ethylsulfanyl-4-(trifluoromethyl)aniline?
The IUPAC name of 2-ethylsulfanyl-4-(trifluoromethyl)aniline (CID 91876373) is 2-ethylsulfanyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-ethylsulfanyl-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-ethylsulfanyl-4-(trifluoromethyl)aniline is CCSc1cc(C(F)(F)F)ccc1N.
What is the InChIKey of 2-ethylsulfanyl-4-(trifluoromethyl)aniline?
The InChIKey is WUPFEEHBUIGCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NS/c1-2-14-8-5-6(9(10,11)12)3-4-7(8)13/h3-5H,2,13H2,1H3.
What are the key properties of 2-ethylsulfanyl-4-(trifluoromethyl)aniline?
2-ethylsulfanyl-4-(trifluoromethyl)aniline has a molecular weight of 221.25 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 91876373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).