3-ethylsulfanyl-2-(trifluoromethyl)aniline

C9H10F3NS — CID 91876082

IUPAC3-ethylsulfanyl-2-(trifluoromethyl)aniline
SMILESCCSc1cccc(N)c1C(F)(F)F
InChIInChI=1S/C9H10F3NS/c1-2-14-7-5-3-4-6(13)8(7)9(10,11)12/h3-5H,2,13H2,1H3
InChIKeyMPNKVAKVKXVKEK-UHFFFAOYSA-N
MW221.25 g/mol
LogP3.40
Rot. Bonds2

About 3-ethylsulfanyl-2-(trifluoromethyl)aniline

3-ethylsulfanyl-2-(trifluoromethyl)aniline (PubChem CID 91876082) has the molecular formula C9H10F3NS and a molecular weight of 221.25 g/mol. Its IUPAC name is 3-ethylsulfanyl-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-ethylsulfanyl-2-(trifluoromethyl)aniline
PubChem CID91876082
Molecular FormulaC9H10F3NS
Molecular Weight221.25 g/mol
Exact Mass221.05
IUPAC Name3-ethylsulfanyl-2-(trifluoromethyl)aniline
SMILESCCSc1cccc(N)c1C(F)(F)F
InChIInChI=1S/C9H10F3NS/c1-2-14-7-5-3-4-6(13)8(7)9(10,11)12/h3-5H,2,13H2,1H3
InChIKeyMPNKVAKVKXVKEK-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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Related Compounds

3-[dimethyl(sulfanyl)-λ4-sulfanyl]sulfanyl-2-(trifluoromethyl)aniline
CID 123448711
2-bromo-1-ethylsulfanyl-3-(trifluoromethyl)benzene
CID 91876340
3-[3-amino-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)aniline
CID 18793545
2-(4-aminophenyl)-3-ethylsulfanylaniline
CID 68788773
1-ethylsulfanyl-2-fluoro-3-methylbenzene
CID 91876383
2-ethylsulfanyl-5-phenylaniline
CID 68787727
ethane;4-(2-ethylsulfanylphenyl)aniline
CID 142086543
3-[1-[3-amino-2-(trifluoromethyl)phenyl]-1,2,2,3,3,3-hexafluoropropyl]-2-(trifluoromethyl)aniline
CID 54502492
5-chloro-2-ethylsulfanylaniline;hydrochloride
CID 17381710
2-(3,3,3-trifluoropropylsulfanyl)aniline
CID 64564843
2-amino-3-ethylsulfanylbenzenesulfonamide
CID 112675163
2-cyclopropyl-6-ethylsulfanylaniline
CID 142320158

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-2-(trifluoromethyl)aniline?
The IUPAC name of 3-ethylsulfanyl-2-(trifluoromethyl)aniline (CID 91876082) is 3-ethylsulfanyl-2-(trifluoromethyl)aniline.
What is the SMILES notation for 3-ethylsulfanyl-2-(trifluoromethyl)aniline?
The canonical SMILES for 3-ethylsulfanyl-2-(trifluoromethyl)aniline is CCSc1cccc(N)c1C(F)(F)F.
What is the InChIKey of 3-ethylsulfanyl-2-(trifluoromethyl)aniline?
The InChIKey is MPNKVAKVKXVKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NS/c1-2-14-7-5-3-4-6(13)8(7)9(10,11)12/h3-5H,2,13H2,1H3.
What are the key properties of 3-ethylsulfanyl-2-(trifluoromethyl)aniline?
3-ethylsulfanyl-2-(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 3-ethylsulfanyl-2-(trifluoromethyl)aniline is sourced from PubChem (CID 91876082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).