Molecular formula
C16H23NO4S3

SMILES
CCC(CSC(=O)C)(CSC(=O)C)NS(=O)(=O)C1=CC=C(C=C1)C

Fragrance
Meaty	56.77%
Roasted	46.85%
Sulfurous	46.3%
Savory	41.86%
Cooked	38.33%
Onion	30.86%
Fruity	29.07%
Odorless	26.75%
Grapefruit	24.15%
Grape	24.09%

 

Flavor
Bitter	52.09%
Roasted	25.22%
Bland	23.21%
Cooked	22.32%
Odorless	21.86%
Taco	20.09%
Roasted peanuts	19.47%
Scallion	19.45%
Nitrile	19.31%
Mild	19.16%

 

Odor impact est.
Low

XLogP3-AA
2.9

pKa est.
7.58 (neutral)

Molecular weight
389.6 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Ultra slow

Boiling point est.
533°C

Flash point

• 256.45 ˚C est.

• N-1-[1,1-Bis(acetylmercaptomethyl)propyl]-p-toluenesulfonamide

N-1-[1,1-Bis(acetylmercaptomethyl)propyl]-p-toluenesulfonamide is a sulfonamide derivative with acetylated mercaptan groups, commonly used as a useful organic synthesis intermediate, especially in routes that incorporate thiol functionality. In industry it can serve as a precursor or building block for sulfur-containing compounds; in polymers and coatings chemistries, it may function as a crosslinking agent or functional additive to improve network formation and adhesion. In pharmaceutical development, it can appear as an intermediate in synthetic sequences toward sulfur-containing drug scaffolds. Additionally, due to the bis(acetylmercaptomethyl) groups, it may act as a chelating or stabilizing component in metal- or polymer-containing systems, subject to formulation specifics and local regulations.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	26.07
methanol	31.83
isopropanol	13.48
water	0.03
ethyl acetate	33.33
n-propanol	19.62
acetone	100.67
n-butanol	14.96
acetonitrile	33.95
DMF	316.62
toluene	7.06
isobutanol	9.56
1,4-dioxane	68.75
methyl acetate	44.04
THF	195.63
2-butanone	93.27
n-pentanol	14.14
sec-butanol	14.96
n-hexane	0.05
ethylene glycol	3.34
NMP	200.16
cyclohexane	0.38
DMSO	175.77
n-butyl acetate	26.21
n-octanol	11.27
chloroform	104.64
n-propyl acetate	26.39
acetic acid	27.57
dichloromethane	79.64
cyclohexanone	124.2
propylene glycol	12.1
isopropyl acetate	19.62
DMAc	326.16
2-ethoxyethanol	56.23
isopentanol	11.3
n-heptane	0.11
ethyl formate	38.54
1,2-dichloroethane	48.13
n-hexanol	12.83
2-methoxyethanol	88.74
isobutyl acetate	14.05
tetrachloromethane	2.7
n-pentyl acetate	20.93
transcutol	81.07
n-heptanol	9.64
ethylbenzene	4.73
MIBK	23.43
2-propoxyethanol	56.91
tert-butanol	12.4
MTBE	7.59
2-butoxyethanol	32.5
propionic acid	19.15
o-xylene	4.95
formic acid	14.3
diethyl ether	8.81
m-xylene	3.52
p-xylene	6.8
chlorobenzene	24.56
dimethyl carbonate	22.09
n-octane	0.12
formamide	38.15
cyclopentanone	181.55
2-pentanone	48.85
anisole	28.7
cyclopentyl methyl ether	21.52
gamma-butyrolactone	141.14
1-methoxy-2-propanol	63.7
pyridine	78.17
3-pentanone	36.3
furfural	127.61
n-dodecane	0.24
diethylene glycol	37.0
diisopropyl ether	1.56
tert-amyl alcohol	12.74
acetylacetone	76.78
n-hexadecane	0.28
acetophenone	43.52
methyl propionate	35.83
isopentyl acetate	23.52
trichloroethylene	128.08
n-nonanol	11.26
cyclohexanol	14.8
benzyl alcohol	32.32
2-ethylhexanol	7.56
isooctanol	6.97
dipropyl ether	5.27
1,2-dichlorobenzene	23.87
ethyl lactate	21.08
propylene carbonate	64.05
n-methylformamide	79.76
2-pentanol	6.74
n-pentane	0.07
1-propoxy-2-propanol	35.63
1-methoxy-2-propyl acetate	39.73
2-(2-methoxypropoxy) propanol	40.97
mesitylene	2.12
ε-caprolactone	79.18
p-cymene	4.04
epichlorohydrin	151.68
1,1,1-trichloroethane	24.54
2-aminoethanol	11.98
morpholine-4-carbaldehyde	174.12
sulfolane	163.15
2,2,4-trimethylpentane	0.13
2-methyltetrahydrofuran	54.02
n-hexyl acetate	25.61
isooctane	0.08
2-(2-butoxyethoxy)ethanol	45.83
sec-butyl acetate	15.03
tert-butyl acetate	20.85
decalin	0.29
glycerin	18.83
diglyme	81.17
acrylic acid	18.63
isopropyl myristate	10.03
n-butyric acid	28.41
acetyl acetate	23.84
di(2-ethylhexyl) phthalate	17.32
ethyl propionate	21.82
nitromethane	111.06
1,2-diethoxyethane	28.11
benzonitrile	41.91
trioctyl phosphate	10.36
1-bromopropane	12.87
gamma-valerolactone	240.03
n-decanol	7.96
triethyl phosphate	13.49
4-methyl-2-pentanol	4.51
propionitrile	26.77
vinylene carbonate	58.04
1,1,2-trichlorotrifluoroethane	86.6
DMS	26.23
cumene	3.11
2-octanol	6.58
2-hexanone	37.61
octyl acetate	14.57
limonene	5.48
1,2-dimethoxyethane	103.4
ethyl orthosilicate	11.22
tributyl phosphate	13.33
diacetone alcohol	40.19
N,N-dimethylaniline	17.41
acrylonitrile	41.03
aniline	20.15
1,3-propanediol	21.89
bromobenzene	18.79
dibromomethane	38.08
1,1,2,2-tetrachloroethane	94.6
2-methyl-cyclohexyl acetate	24.08
tetrabutyl urea	26.26
diisobutyl methanol	3.8
2-phenylethanol	32.73
styrene	7.36
dioctyl adipate	21.17
dimethyl sulfate	44.86
ethyl butyrate	20.0
methyl lactate	29.12
butyl lactate	25.39
diethyl carbonate	14.77
propanediol butyl ether	34.94
triethyl orthoformate	14.75
p-tert-butyltoluene	3.59
methyl 4-tert-butylbenzoate	33.16
morpholine	99.23
tert-butylamine	3.89
n-dodecanol	5.4
dimethoxymethane	91.17
ethylene carbonate	43.26
cyrene	61.24
2-ethoxyethyl acetate	37.74
2-ethylhexyl acetate	18.32
1,2,4-trichlorobenzene	34.04
4-methylpyridine	68.44
dibutyl ether	7.73
2,6-dimethyl-4-heptanol	3.8
DEF	63.15
dimethyl isosorbide	77.61
tetrachloroethylene	36.05
eugenol	41.82
triacetin	31.65
span 80	30.67
1,4-butanediol	10.0
1,1-dichloroethane	32.42
2-methyl-1-pentanol	11.17
methyl formate	64.1
2-methyl-1-butanol	10.61
n-decane	0.39
butyronitrile	29.35
3,7-dimethyl-1-octanol	9.57
1-chlorooctane	4.12
1-chlorotetradecane	1.66
n-nonane	0.27
undecane	0.3
tert-butylcyclohexane	0.21
cyclooctane	0.08
cyclopentanol	22.87
tetrahydropyran	46.7
tert-amyl methyl ether	8.29
2,5,8-trioxanonane	60.57
1-hexene	1.03
2-isopropoxyethanol	28.31
2,2,2-trifluoroethanol	13.0
methyl butyrate	37.0

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