Molecular formula
C6H6S

SMILES
C1=C[13CH]=C(C=C1)S

Fragrance
Sulfurous	92.96%
Meaty	82.45%
Burnt	70.48%
Roasted	66.82%
Garlic	63.54%
Phenolic	56.25%
Smoky	55.98%
Coffee	53.88%
Alliaceous	53.46%
Onion	52.38%

 

Flavor
Garlic	62.09%
Sulfurous	48.39%
Onion	40.85%
Phenolic	35.77%
Meaty	35.55%
Egg	33.05%
Alliaceous	30.49%
Fishy	28.15%
Penetrating	28.02%
Rubber	27.85%

 

Odor impact est.
High

XLogP3-AA
2.5

pKa est.
7.5 (neutral)

Molecular weight
111.17 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Very fast

Boiling point est.
170°C

Flash point

• 48.85 ˚C est.

(213C)cyclohexatrienethiol can be viewed as a useful organosulfur building block for organic synthesis and a base component for specialty compounds; in industry, it may be used as an intermediate for polymer synthesis and as a thiol-ene monomer or chain-transfer agent to tailor polymer architecture and properties; in coatings and inks formulations, it can serve as a reactive linker or crosslinking component; in fragrance chemistry, its thiol functionality may warrant evaluation as an odorant component for fragrance applications; and in materials science, it may function as a precursor for sulfur-containing materials used in electronics or optoelectronics, subject to formulation constraints and regulatory considerations.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	289.49
methanol	280.85
isopropanol	172.07
water	1.07
ethyl acetate	371.69
n-propanol	233.68
acetone	351.36
n-butanol	217.06
acetonitrile	254.98
DMF	261.4
toluene	130.42
isobutanol	125.47
1,4-dioxane	667.01
methyl acetate	313.64
THF	626.16
2-butanone	335.45
n-pentanol	193.41
sec-butanol	180.29
n-hexane	50.62
ethylene glycol	51.93
NMP	270.52
cyclohexane	49.19
DMSO	329.84
n-butyl acetate	333.02
n-octanol	93.82
chloroform	599.28
n-propyl acetate	239.03
acetic acid	261.73
dichloromethane	478.4
cyclohexanone	357.26
propylene glycol	67.0
isopropyl acetate	174.57
DMAc	246.43
2-ethoxyethanol	280.76
isopentanol	155.15
n-heptane	69.52
ethyl formate	171.46
1,2-dichloroethane	275.97
n-hexanol	223.43
2-methoxyethanol	353.96
isobutyl acetate	141.57
tetrachloromethane	110.47
n-pentyl acetate	152.99
transcutol	889.76
n-heptanol	107.55
ethylbenzene	60.4
MIBK	143.44
2-propoxyethanol	345.97
tert-butanol	193.54
MTBE	223.16
2-butoxyethanol	189.87
propionic acid	196.86
o-xylene	67.25
formic acid	83.01
diethyl ether	423.43
m-xylene	74.7
p-xylene	69.47
chlorobenzene	154.1
dimethyl carbonate	88.6
n-octane	20.33
formamide	136.8
cyclopentanone	376.7
2-pentanone	278.75
anisole	178.48
cyclopentyl methyl ether	267.49
gamma-butyrolactone	368.52
1-methoxy-2-propanol	259.71
pyridine	364.14
3-pentanone	210.05
furfural	326.36
n-dodecane	13.34
diethylene glycol	210.52
diisopropyl ether	110.16
tert-amyl alcohol	174.31
acetylacetone	262.14
n-hexadecane	14.87
acetophenone	136.59
methyl propionate	230.16
isopentyl acetate	210.87
trichloroethylene	489.63
n-nonanol	89.07
cyclohexanol	143.76
benzyl alcohol	119.46
2-ethylhexanol	143.71
isooctanol	85.52
dipropyl ether	274.93
1,2-dichlorobenzene	119.85
ethyl lactate	74.5
propylene carbonate	194.07
n-methylformamide	159.59
2-pentanol	154.02
n-pentane	49.24
1-propoxy-2-propanol	270.29
1-methoxy-2-propyl acetate	239.05
2-(2-methoxypropoxy) propanol	190.39
mesitylene	46.42
ε-caprolactone	320.03
p-cymene	55.27
epichlorohydrin	416.33
1,1,1-trichloroethane	266.1
2-aminoethanol	108.62
morpholine-4-carbaldehyde	418.14
sulfolane	330.58
2,2,4-trimethylpentane	21.03
2-methyltetrahydrofuran	426.48
n-hexyl acetate	161.27
isooctane	19.28
2-(2-butoxyethoxy)ethanol	269.76
sec-butyl acetate	147.13
tert-butyl acetate	177.02
decalin	24.44
glycerin	95.19
diglyme	485.82
acrylic acid	153.89
isopropyl myristate	79.67
n-butyric acid	251.99
acetyl acetate	203.1
di(2-ethylhexyl) phthalate	65.33
ethyl propionate	167.49
nitromethane	393.29
1,2-diethoxyethane	418.02
benzonitrile	164.07
trioctyl phosphate	48.08
1-bromopropane	237.84
gamma-valerolactone	467.42
n-decanol	67.83
triethyl phosphate	74.93
4-methyl-2-pentanol	87.02
propionitrile	194.8
vinylene carbonate	192.36
1,1,2-trichlorotrifluoroethane	272.02
DMS	146.39
cumene	46.03
2-octanol	70.78
2-hexanone	250.63
octyl acetate	96.03
limonene	91.62
1,2-dimethoxyethane	426.29
ethyl orthosilicate	79.92
tributyl phosphate	60.97
diacetone alcohol	185.38
N,N-dimethylaniline	101.79
acrylonitrile	203.16
aniline	140.37
1,3-propanediol	166.72
bromobenzene	152.07
dibromomethane	347.43
1,1,2,2-tetrachloroethane	329.67
2-methyl-cyclohexyl acetate	121.11
tetrabutyl urea	76.45
diisobutyl methanol	86.67
2-phenylethanol	143.43
styrene	85.31
dioctyl adipate	103.39
dimethyl sulfate	120.77
ethyl butyrate	198.27
methyl lactate	86.3
butyl lactate	93.04
diethyl carbonate	110.5
propanediol butyl ether	129.73
triethyl orthoformate	135.18
p-tert-butyltoluene	56.3
methyl 4-tert-butylbenzoate	121.11
morpholine	592.96
tert-butylamine	123.84
n-dodecanol	53.83
dimethoxymethane	281.11
ethylene carbonate	163.18
cyrene	145.1
2-ethoxyethyl acetate	226.99
2-ethylhexyl acetate	186.47
1,2,4-trichlorobenzene	154.22
4-methylpyridine	275.49
dibutyl ether	165.3
2,6-dimethyl-4-heptanol	86.67
DEF	269.86
dimethyl isosorbide	290.16
tetrachloroethylene	241.89
eugenol	127.33
triacetin	172.23
span 80	154.85
1,4-butanediol	69.47
1,1-dichloroethane	287.81
2-methyl-1-pentanol	159.61
methyl formate	124.17
2-methyl-1-butanol	150.33
n-decane	22.52
butyronitrile	222.59
3,7-dimethyl-1-octanol	103.19
1-chlorooctane	70.23
1-chlorotetradecane	31.86
n-nonane	22.94
undecane	16.46
tert-butylcyclohexane	26.8
cyclooctane	22.06
cyclopentanol	142.58
tetrahydropyran	499.61
tert-amyl methyl ether	171.03
2,5,8-trioxanonane	341.89
1-hexene	146.0
2-isopropoxyethanol	202.52
2,2,2-trifluoroethanol	82.29
methyl butyrate	209.26

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