4-ethylsulfanyl-3-(trifluoromethyl)aniline

C9H10F3NS — CID 60926563

IUPAC4-ethylsulfanyl-3-(trifluoromethyl)aniline
SMILESCCSc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C9H10F3NS/c1-2-14-8-4-3-6(13)5-7(8)9(10,11)12/h3-5H,2,13H2,1H3
InChIKeyDJEKUOKVWRQGTR-UHFFFAOYSA-N
MW221.25 g/mol
LogP3.40
Rot. Bonds2

About 4-ethylsulfanyl-3-(trifluoromethyl)aniline

4-ethylsulfanyl-3-(trifluoromethyl)aniline (PubChem CID 60926563) has the molecular formula C9H10F3NS and a molecular weight of 221.25 g/mol. Its IUPAC name is 4-ethylsulfanyl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-ethylsulfanyl-3-(trifluoromethyl)aniline
PubChem CID60926563
Molecular FormulaC9H10F3NS
Molecular Weight221.25 g/mol
Exact Mass221.05
IUPAC Name4-ethylsulfanyl-3-(trifluoromethyl)aniline
SMILESCCSc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C9H10F3NS/c1-2-14-8-4-3-6(13)5-7(8)9(10,11)12/h3-5H,2,13H2,1H3
InChIKeyDJEKUOKVWRQGTR-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

4-Methanesulfonyl-3-methylaniline
CID 825918
4-(M-Tolylthio)aniline
CID 459375
3-Amino-4-(methylthio)benzotrifluoride
CID 606105
5-Amino-2-(phenylsulfanyl)benzenecarbonitrile
CID 1471779
4-(Benzylsulfanyl)aniline
CID 5084145
4-(Methylsulfanyl)-3-(trifluoromethyl)aniline
CID 21904685
4-{[4-(Trifluoromethyl)phenyl]sulfanyl}aniline
CID 22175160
4-(Cyclohexylsulfanyl)-2-methylaniline
CID 47002735
2-(Ethylsulfonyl)-5-trifluoromethylaniline
CID 220598
5-Amino-2-{[3-(trifluoromethyl)phenyl]-sulfanyl}benzenecarbonitrile
CID 2737738
4-[(4-Methylphenyl)sulfanyl]aniline
CID 459376
m-toluidine, 4-mercapto-alpha,alpha,alpha-trifluoro-, zinc salt
CID 3048823

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-3-(trifluoromethyl)aniline?
The IUPAC name of 4-ethylsulfanyl-3-(trifluoromethyl)aniline (CID 60926563) is 4-ethylsulfanyl-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-ethylsulfanyl-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-ethylsulfanyl-3-(trifluoromethyl)aniline is CCSc1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 4-ethylsulfanyl-3-(trifluoromethyl)aniline?
The InChIKey is DJEKUOKVWRQGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NS/c1-2-14-8-4-3-6(13)5-7(8)9(10,11)12/h3-5H,2,13H2,1H3.
What are the key properties of 4-ethylsulfanyl-3-(trifluoromethyl)aniline?
4-ethylsulfanyl-3-(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 4-ethylsulfanyl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 60926563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).