Molecular formula
C5H9NS

SMILES
CC[C@H](C)N=C=S

Fragrance
Green	88.1%
Pungent	82.06%
Radish	73.97%
Vegetable	45.97%
Cabbage	30.52%
Alliaceous	28.86%
Tomato	26.4%
Sulfurous	25.61%
Sharp	25.24%
Metallic	23.69%

 

Flavor
Green	80.71%
Pungent	37.97%
Vegetable	28.46%
Earthy	27.98%
Mustard	24.4%
Nutty	22.11%
Spicy	22.03%
Sharp	21.22%
Tomato	21.07%
Horseradish	20.92%

 

Odor impact est.
High

XLogP3-AA
2.8

pKa est.
8.78 (weak base)

Molecular weight
115.2 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Very fast

Boiling point est.
174°C

Flash point

• 40.06 ˚C est.

Applications for (2S)-2-isothiocyanatobutane, CAS number:, primarily centers on its role as an intermediate and functionalization handle: it is commonly used in organic synthesis to prepare thiourea/urea derivatives and chiral ligands or auxiliaries; it provides a reactive isothiocyanate handle for surface and polymer functionalization, enabling crosslinking in coatings and adhesives; it serves as a precursor in agrochemical and pharmaceutical intermediate syntheses; it can be used to introduce isothiocyanate functionality into polymers or plastics; and it is explored as a tagging/derivatization reagent in analytical chemistry.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	37.51
methanol	29.34
isopropanol	36.95
water	0.03
ethyl acetate	79.0
n-propanol	38.66
acetone	165.04
n-butanol	45.41
acetonitrile	67.15
DMF	182.7
toluene	100.07
isobutanol	37.05
1,4-dioxane	156.41
methyl acetate	106.84
THF	282.39
2-butanone	145.52
n-pentanol	43.58
sec-butanol	44.52
n-hexane	24.09
ethylene glycol	11.18
NMP	244.82
cyclohexane	36.43
DMSO	240.47
n-butyl acetate	123.48
n-octanol	50.32
chloroform	355.66
n-propyl acetate	73.41
acetic acid	63.29
dichloromethane	305.94
cyclohexanone	219.79
propylene glycol	21.49
isopropyl acetate	61.27
DMAc	191.15
2-ethoxyethanol	56.42
isopentanol	50.53
n-heptane	22.23
ethyl formate	54.79
1,2-dichloroethane	192.21
n-hexanol	68.0
2-methoxyethanol	76.84
isobutyl acetate	60.17
tetrachloromethane	61.42
n-pentyl acetate	81.84
transcutol	275.37
n-heptanol	38.25
ethylbenzene	62.24
MIBK	75.31
2-propoxyethanol	96.65
tert-butanol	62.04
MTBE	91.98
2-butoxyethanol	65.31
propionic acid	52.33
o-xylene	71.74
formic acid	9.71
diethyl ether	65.46
m-xylene	67.61
p-xylene	87.84
chlorobenzene	153.71
dimethyl carbonate	35.76
n-octane	11.65
formamide	16.07
cyclopentanone	303.5
2-pentanone	103.51
anisole	107.98
cyclopentyl methyl ether	125.49
gamma-butyrolactone	243.31
1-methoxy-2-propanol	69.07
pyridine	196.84
3-pentanone	96.02
furfural	242.24
n-dodecane	11.41
diethylene glycol	63.46
diisopropyl ether	32.92
tert-amyl alcohol	62.09
acetylacetone	136.28
n-hexadecane	13.15
acetophenone	119.76
methyl propionate	72.0
isopentyl acetate	113.87
trichloroethylene	411.54
n-nonanol	45.16
cyclohexanol	69.86
benzyl alcohol	79.11
2-ethylhexanol	62.88
isooctanol	34.88
dipropyl ether	67.18
1,2-dichlorobenzene	144.76
ethyl lactate	39.95
propylene carbonate	135.31
n-methylformamide	47.15
2-pentanol	38.3
n-pentane	16.65
1-propoxy-2-propanol	87.71
1-methoxy-2-propyl acetate	105.59
2-(2-methoxypropoxy) propanol	104.1
mesitylene	47.49
ε-caprolactone	158.95
p-cymene	55.23
epichlorohydrin	252.85
1,1,1-trichloroethane	226.67
2-aminoethanol	21.82
morpholine-4-carbaldehyde	191.53
sulfolane	349.84
2,2,4-trimethylpentane	14.96
2-methyltetrahydrofuran	197.36
n-hexyl acetate	115.9
isooctane	10.88
2-(2-butoxyethoxy)ethanol	111.73
sec-butyl acetate	58.37
tert-butyl acetate	84.81
decalin	24.18
glycerin	30.07
diglyme	202.74
acrylic acid	53.15
isopropyl myristate	58.15
n-butyric acid	71.55
acetyl acetate	70.15
di(2-ethylhexyl) phthalate	61.64
ethyl propionate	61.48
nitromethane	116.1
1,2-diethoxyethane	124.07
benzonitrile	130.86
trioctyl phosphate	40.89
1-bromopropane	119.18
gamma-valerolactone	244.58
n-decanol	37.01
triethyl phosphate	53.18
4-methyl-2-pentanol	31.84
propionitrile	63.15
vinylene carbonate	117.79
1,1,2-trichlorotrifluoroethane	162.85
DMS	101.46
cumene	45.18
2-octanol	33.83
2-hexanone	103.84
octyl acetate	67.86
limonene	76.67
1,2-dimethoxyethane	139.63
ethyl orthosilicate	51.76
tributyl phosphate	51.91
diacetone alcohol	92.53
N,N-dimethylaniline	85.21
acrylonitrile	82.7
aniline	85.88
1,3-propanediol	33.08
bromobenzene	184.8
dibromomethane	227.54
1,1,2,2-tetrachloroethane	319.75
2-methyl-cyclohexyl acetate	93.12
tetrabutyl urea	68.43
diisobutyl methanol	43.42
2-phenylethanol	92.45
styrene	79.21
dioctyl adipate	86.22
dimethyl sulfate	78.14
ethyl butyrate	84.87
methyl lactate	41.94
butyl lactate	65.98
diethyl carbonate	62.41
propanediol butyl ether	75.55
triethyl orthoformate	65.3
p-tert-butyltoluene	54.16
methyl 4-tert-butylbenzoate	95.23
morpholine	147.15
tert-butylamine	46.36
n-dodecanol	31.77
dimethoxymethane	81.24
ethylene carbonate	84.37
cyrene	100.23
2-ethoxyethyl acetate	106.57
2-ethylhexyl acetate	100.37
1,2,4-trichlorobenzene	196.15
4-methylpyridine	201.95
dibutyl ether	82.14
2,6-dimethyl-4-heptanol	43.42
DEF	103.07
dimethyl isosorbide	172.66
tetrachloroethylene	186.93
eugenol	94.75
triacetin	118.3
span 80	98.66
1,4-butanediol	20.32
1,1-dichloroethane	195.33
2-methyl-1-pentanol	52.0
methyl formate	48.56
2-methyl-1-butanol	46.7
n-decane	16.56
butyronitrile	72.34
3,7-dimethyl-1-octanol	60.69
1-chlorooctane	57.01
1-chlorotetradecane	28.17
n-nonane	16.9
undecane	13.29
tert-butylcyclohexane	22.36
cyclooctane	15.36
cyclopentanol	80.68
tetrahydropyran	151.3
tert-amyl methyl ether	76.33
2,5,8-trioxanonane	159.77
1-hexene	61.24
2-isopropoxyethanol	54.23
2,2,2-trifluoroethanol	23.29
methyl butyrate	87.24

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