Molecular formula
C27H20Cl2N3OS+

SMILES
C1=CC=C(C=C1)[C@]2([C@@H]([C@H](C(=C(N2)S)C#N)C3=CC(=C(C=C3)Cl)Cl)[N+]4=CC5=CC=CC=C5C=C4)O

Fragrance
Odorless	41.92%
Fruity	26.52%
Meaty	25.01%
Animal	23.73%
Grape	23.45%
Bitter	23.19%
Cooked	22.12%
Savory	21.47%
Floral	20.16%
Burnt	19.95%

 

Flavor
Bitter	88.78%
Odorless	28.15%
Nitrile	20.28%
Very strong	19.59%
Indole	19.26%
Sweet-like	19.1%
Cedarleaf	18.81%
Moth ball	18.29%
Orange flower	18.07%
Rotten	17.9%

 

Odor impact est.
Low

XLogP3-AA
6.1

pKa est.
4.97 (weak acid)

Molecular weight
505.4 g/mol

Flash point

• 256.67 ˚C est.

• ChemDiv1_027343

This compound, (2R,3R,4S)-4-(3,4-dichlorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile, is primarily explored as an advanced building block in pharmaceutical synthesis and as a precursor for dye and pigment manufacture, reflecting its multi-ring heteroaromatic framework and functional groups. It is commonly evaluated as an intermediate in medicinal chemistry and may be used in coatings and inks as a colorant precursor; its conjugated core, along with the thioether, nitrile, and hydroxy substituents, makes it of interest for development in organic electronics and for polymer/plastic applications as a functional scaffold for materials design.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	1.84
methanol	3.97
isopropanol	0.66
water	0.01
ethyl acetate	0.89
n-propanol	1.36
acetone	2.2
n-butanol	0.85
acetonitrile	0.8
DMF	14.44
toluene	0.29
isobutanol	0.62
1,4-dioxane	1.61
methyl acetate	1.31
THF	5.68
2-butanone	2.68
n-pentanol	0.96
sec-butanol	0.6
n-hexane	0.01
ethylene glycol	1.58
NMP	8.03
cyclohexane	0.0
DMSO	5.57
n-butyl acetate	1.06
n-octanol	0.79
chloroform	2.06
n-propyl acetate	1.18
acetic acid	3.71
dichloromethane	1.89
cyclohexanone	3.09
propylene glycol	1.76
isopropyl acetate	0.64
DMAc	13.68
2-ethoxyethanol	4.81
isopentanol	0.55
n-heptane	0.02
ethyl formate	1.86
1,2-dichloroethane	0.91
n-hexanol	0.62
2-methoxyethanol	7.65
isobutyl acetate	0.75
tetrachloromethane	0.13
n-pentyl acetate	2.52
transcutol	9.95
n-heptanol	1.05
ethylbenzene	0.15
MIBK	0.85
2-propoxyethanol	5.34
tert-butanol	0.32
MTBE	0.18
2-butoxyethanol	5.44
propionic acid	1.84
o-xylene	0.14
formic acid	4.97
diethyl ether	0.3
m-xylene	0.15
p-xylene	0.2
chlorobenzene	0.61
dimethyl carbonate	1.95
n-octane	0.02
formamide	5.71
cyclopentanone	6.1
2-pentanone	1.68
anisole	0.8
cyclopentyl methyl ether	0.72
gamma-butyrolactone	5.77
1-methoxy-2-propanol	4.81
pyridine	4.03
3-pentanone	0.96
furfural	9.13
n-dodecane	0.02
diethylene glycol	4.97
diisopropyl ether	0.05
tert-amyl alcohol	0.34
acetylacetone	2.36
n-hexadecane	0.02
acetophenone	1.77
methyl propionate	1.62
isopentyl acetate	0.94
trichloroethylene	3.8
n-nonanol	0.9
cyclohexanol	0.36
benzyl alcohol	1.86
2-ethylhexanol	0.4
isooctanol	0.8
dipropyl ether	0.54
1,2-dichlorobenzene	0.56
ethyl lactate	1.89
propylene carbonate	2.34
n-methylformamide	6.68
2-pentanol	0.32
n-pentane	0.01
1-propoxy-2-propanol	3.28
1-methoxy-2-propyl acetate	2.5
2-(2-methoxypropoxy) propanol	3.89
mesitylene	0.07
ε-caprolactone	2.77
p-cymene	0.19
epichlorohydrin	6.6
1,1,1-trichloroethane	0.38
2-aminoethanol	2.51
morpholine-4-carbaldehyde	9.74
sulfolane	7.38
2,2,4-trimethylpentane	0.0
2-methyltetrahydrofuran	1.12
n-hexyl acetate	1.84
isooctane	0.0
2-(2-butoxyethoxy)ethanol	5.37
sec-butyl acetate	0.6
tert-butyl acetate	0.55
decalin	0.01
glycerin	4.1
diglyme	8.81
acrylic acid	3.11
isopropyl myristate	0.59
n-butyric acid	2.02
acetyl acetate	0.76
di(2-ethylhexyl) phthalate	1.39
ethyl propionate	0.88
nitromethane	6.47
1,2-diethoxyethane	2.02
benzonitrile	1.7
trioctyl phosphate	0.87
1-bromopropane	0.31
gamma-valerolactone	13.02
n-decanol	0.56
triethyl phosphate	0.58
4-methyl-2-pentanol	0.21
propionitrile	1.0
vinylene carbonate	3.4
1,1,2-trichlorotrifluoroethane	11.97
DMS	1.59
cumene	0.11
2-octanol	0.62
2-hexanone	1.57
octyl acetate	0.98
limonene	0.19
1,2-dimethoxyethane	4.83
ethyl orthosilicate	0.52
tributyl phosphate	0.86
diacetone alcohol	1.81
N,N-dimethylaniline	0.64
acrylonitrile	2.43
aniline	0.91
1,3-propanediol	2.59
bromobenzene	0.41
dibromomethane	0.72
1,1,2,2-tetrachloroethane	2.27
2-methyl-cyclohexyl acetate	0.94
tetrabutyl urea	1.85
diisobutyl methanol	0.22
2-phenylethanol	1.75
styrene	0.21
dioctyl adipate	1.4
dimethyl sulfate	3.06
ethyl butyrate	0.98
methyl lactate	3.38
butyl lactate	3.72
diethyl carbonate	0.68
propanediol butyl ether	5.43
triethyl orthoformate	0.9
p-tert-butyltoluene	0.16
methyl 4-tert-butylbenzoate	2.75
morpholine	2.97
tert-butylamine	0.11
n-dodecanol	0.35
dimethoxymethane	5.13
ethylene carbonate	1.9
cyrene	4.78
2-ethoxyethyl acetate	4.75
2-ethylhexyl acetate	0.71
1,2,4-trichlorobenzene	0.94
4-methylpyridine	2.38
dibutyl ether	0.57
2,6-dimethyl-4-heptanol	0.22
DEF	2.3
dimethyl isosorbide	5.52
tetrachloroethylene	1.46
eugenol	4.41
triacetin	2.9
span 80	3.42
1,4-butanediol	1.37
1,1-dichloroethane	0.59
2-methyl-1-pentanol	0.66
methyl formate	5.06
2-methyl-1-butanol	0.59
n-decane	0.03
butyronitrile	0.87
3,7-dimethyl-1-octanol	0.52
1-chlorooctane	0.22
1-chlorotetradecane	0.08
n-nonane	0.02
undecane	0.02
tert-butylcyclohexane	0.01
cyclooctane	0.0
cyclopentanol	0.72
tetrahydropyran	0.73
tert-amyl methyl ether	0.23
2,5,8-trioxanonane	5.94
1-hexene	0.07
2-isopropoxyethanol	2.42
2,2,2-trifluoroethanol	1.65
methyl butyrate	1.39

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