- 3-(Methylthio)propyl acetate
- 3-(Methylthio)propyl isothiocyanate
- 3-(METHYLTHIO)PROPYLAMINE
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Cas Database |
| Name |
3-(Methylthio)propyl isothiocyanate |
EINECS | 208-020-3 |
| CAS No. | 505-79-3 | Density | 1.102 |
| PSA | 69.75000 | LogP | 1.84230 |
| Solubility | soluble in alcohol，insoluble in water | Melting Point |
N/A |
| Formula | C5H9 N S2 | Boiling Point | 245.4 °C at 760 mmHg |
| Molecular Weight | 147.265 | Flash Point | 110 ºC |
| Transport Information | N/A | Appearance | colorless to yellow clear liquid |
| Safety | 26-36 | Risk Codes | 23/24/25 |
| Molecular Structure |
|
Hazard Symbols |
|
| Synonyms |
Isothiocyanicacid, 3-(methylthio)propyl ester (6CI,7CI,8CI); 3-Methylthiopropylisothiocyanate; Iberverin |
Article Data | 5 |
3-(Methylthio)propyl isothiocyanate Synthetic route
| Conditions | Yield |
|---|---|
| With sodium hydroxide In chloroform at 20℃; for 1h; | 72% |
| With sodium hydroxide; chloroform | |
| With chloroform; sodium hydrogencarbonate |
- 86702-84-3
3-(methylthio)propyl thiocyanate
- 505-79-3
iberverin
| Conditions | Yield |
|---|---|
| With tetrabutylammomium bromide; N,N-dimethyl-formamide In water for 1h; Reflux; | 32.9 g |
| Conditions | Yield |
|---|---|
| at 110℃; for 0.0833333h; | 89% |
- 82308-38-1
2-[(2-aminoethyl)thio]-N,N-dimethylethanamine
- 505-79-3
iberverin
| Conditions | Yield |
|---|---|
| In acetonitrile at 20℃; for 3h; | 86.5% |
- 505-79-3
iberverin
- 66464-86-6
3-chlorophenylacetic acid hydrazide
| Conditions | Yield |
|---|---|
| at 110℃; for 0.0833333h; | 84% |
| Conditions | Yield |
|---|---|
| for 50h; Heating; | 82% |
| Conditions | Yield |
|---|---|
| for 50h; Heating; | 79% |
- 505-79-3
iberverin
- 912541-99-2
N-(2-aminoethyl)-3β-hydroxy-11-oxo-olean-12-en-30-amide
- 1334318-86-3
N-(2-{3-[3-(methylthio)propyl]thioureido}ethyl)glycyrrhetinamide
| Conditions | Yield |
|---|---|
| In tetrahydrofuran at 20℃; for 20h; | 73% |
| In tetrahydrofuran at 20℃; | 73% |
| Conditions | Yield |
|---|---|
| In acetonitrile for 8h; | 68% |
- 19980-53-1
2-((pyridine-2-yl)methylthio)benzenamine
- 505-79-3
iberverin
| Conditions | Yield |
|---|---|
| In acetonitrile at 20℃; for 3h; | 63.3% |
3-(Methylthio)propyl isothiocyanate Chemical Properties
Molecule structure of Propane,1-isothiocyanato-3-(methylthio)- (CAS NO.505-79-3):
IUPAC Name: 1-Isothiocyanato-3-methylsulfanylpropane
Molecular Weight: 147.26166 [g/mol]
Molecular Formula: C5H9NS2
XLogP3-AA: 2.6
H-Bond Acceptor: 1
Rotatable Bond Count: 4
Exact Mass: 147.017641
MonoIsotopic Mass: 147.017641
Topological Polar Surface Area: 12.4
Heavy Atom Count: 8
Index of Refraction: 1.536
Molar Refractivity: 43.59 cm3
Molar Volume: 139.7 cm3
Surface Tension: 34.2 dyne/cm
Density: 1.05 g/cm3
Flash Point: 102.2 °C
Enthalpy of Vaporization: 46.29 kJ/mol
Boiling Point: 245.4 °C at 760 mmHg
Vapour Pressure: 0.0451 mmHg at 25 °C
Canonical SMILES: CSCCCN=C=S
InChI: InChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3
InChIKey: LDKSCZJUIURGMW-UHFFFAOYSA-N
EINECS: 208-020-3
Product Categories of Propane,1-isothiocyanato-3-(methylthio)- (CAS NO.505-79-3): Miscellaneous Natural Products; thioester Flavor; Alphabetical Listings; Flavors and Fragrances; M-N
3-(Methylthio)propyl isothiocyanate Safety Profile
Hazard Codes: 
Xi
Risk Statements: 23/24/25
R23/24/25:Toxic by inhalation, in contact with skin and if swallowed.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
RIDADR: 2810
WGK Germany: 3
HazardClass: 6.1
PackingGroup: III
3-(Methylthio)propyl isothiocyanate Specification
Propane,1-isothiocyanato-3-(methylthio)- (CAS NO.505-79-3) is also named as 1-Isothiocyanato-3-(methylthio)propane ; 3-Methylmercaptopropyl isothiocyanate ; 3-Methylthiopropyl isothiocyanate ; FEMA No. 3312 ; Isothiocyanic acid, 3-(methylthio)propyl ester .
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