5-ethylsulfanyl-6-(trifluoromethyl)-2,3-dihydro-1H-isoindole;hydrochloride

C11H13ClF3NS — CID 68821630

IUPAC5-ethylsulfanyl-6-(trifluoromethyl)-2,3-dihydro-1H-isoindole;hydrochloride
SMILESCCSc1cc2c(cc1C(F)(F)F)CNC2.Cl
InChIInChI=1S/C11H12F3NS.ClH/c1-2-16-10-4-8-6-15-5-7(8)3-9(10)11(12,13)14;/h3-4,15H,2,5-6H2,1H3;1H
InChIKeyJJCJKROPKNKQQU-UHFFFAOYSA-N
MW283.75 g/mol
LogP3.84
Rot. Bonds2

About 5-ethylsulfanyl-6-(trifluoromethyl)-2,3-dihydro-1H-isoindole;hydrochloride

5-ethylsulfanyl-6-(trifluoromethyl)-2,3-dihydro-1H-isoindole;hydrochloride (PubChem CID 68821630) has the molecular formula C11H13ClF3NS and a molecular weight of 283.75 g/mol. Its IUPAC name is 5-ethylsulfanyl-6-(trifluoromethyl)-2,3-dihydro-1H-isoindole;hydrochloride.

Molecular Properties

Compound Name5-ethylsulfanyl-6-(trifluoromethyl)-2,3-dihydro-1H-isoindole;hydrochloride
PubChem CID68821630
Molecular FormulaC11H13ClF3NS
Molecular Weight283.75 g/mol
Exact Mass283.04
IUPAC Name5-ethylsulfanyl-6-(trifluoromethyl)-2,3-dihydro-1H-isoindole;hydrochloride
SMILESCCSc1cc2c(cc1C(F)(F)F)CNC2.Cl
InChIInChI=1S/C11H12F3NS.ClH/c1-2-16-10-4-8-6-15-5-7(8)3-9(10)11(12,13)14;/h3-4,15H,2,5-6H2,1H3;1H
InChIKeyJJCJKROPKNKQQU-UHFFFAOYSA-N
XLogP3.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethylsulfanyl-4-iodo-1-(trifluoromethyl)benzene
CID 91876022
2-ethylsulfanyl-4-methoxy-1-(trifluoromethyl)benzene
CID 91876148
4-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzene
CID 91876360
4-ethylsulfanyl-2-(trifluoromethyl)-1H-pyrrole
CID 174868175
2-bromo-1-ethylsulfanyl-3-(trifluoromethyl)benzene
CID 91876340
1-chloro-4-ethylsulfanyl-2-(trifluoromethyl)benzene
CID 91876352
5-(1,1-difluorobut-3-enyl)-6-iodo-2,3-dihydro-1H-isoindole
CID 163984693
[4-ethylsulfanyl-2-(trifluoromethyl)phenyl]methanol
CID 79018308
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-(trifluoromethyl)aniline
CID 105357849
1-ethylsulfanyl-3-fluoro-5-(trifluoromethyl)benzene
CID 91658188
3-chloro-4-ethylsulfanyl-2-(trifluoromethyl)pyridine
CID 126480955
1-[(1R)-1-(4-ethylsulfanylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171173138

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-6-(trifluoromethyl)-2,3-dihydro-1H-isoindole;hydrochloride?
The IUPAC name of 5-ethylsulfanyl-6-(trifluoromethyl)-2,3-dihydro-1H-isoindole;hydrochloride (CID 68821630) is 5-ethylsulfanyl-6-(trifluoromethyl)-2,3-dihydro-1H-isoindole;hydrochloride.
What is the SMILES notation for 5-ethylsulfanyl-6-(trifluoromethyl)-2,3-dihydro-1H-isoindole;hydrochloride?
The canonical SMILES for 5-ethylsulfanyl-6-(trifluoromethyl)-2,3-dihydro-1H-isoindole;hydrochloride is CCSc1cc2c(cc1C(F)(F)F)CNC2.Cl.
What is the InChIKey of 5-ethylsulfanyl-6-(trifluoromethyl)-2,3-dihydro-1H-isoindole;hydrochloride?
The InChIKey is JJCJKROPKNKQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NS.ClH/c1-2-16-10-4-8-6-15-5-7(8)3-9(10)11(12,13)14;/h3-4,15H,2,5-6H2,1H3;1H.
What are the key properties of 5-ethylsulfanyl-6-(trifluoromethyl)-2,3-dihydro-1H-isoindole;hydrochloride?
5-ethylsulfanyl-6-(trifluoromethyl)-2,3-dihydro-1H-isoindole;hydrochloride has a molecular weight of 283.75 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-6-(trifluoromethyl)-2,3-dihydro-1H-isoindole;hydrochloride is sourced from PubChem (CID 68821630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).