CAS No.505-79-3,3-(Methylthio)propyl isothiocyanate Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	505-79-3
Name:	3-(Methylthio)propyl isothiocyanate
Article Data:	5

Formula:	C5H9 N S2
Molecular Weight:	147.265
Synonyms:	Isothiocyanicacid, 3-(methylthio)propyl ester (6CI,7CI,8CI); 3-Methylthiopropylisothiocyanate; Iberverin
EINECS:	208-020-3
Density:	1.102
Boiling Point:	245.4 °C at 760 mmHg
Flash Point:	110 ºC
Solubility:	soluble in alcohol，insoluble in water
Appearance:	colorless to yellow clear liquid
Hazard Symbols:
Risk Codes:	23/24/25
Safety:	26-36
PSA:	69.75000
LogP:	1.84230

Synthetic route

: 463-71-8
thiophosgene

: 4104-45-4
3-methylthio-1-propanamine

: 505-79-3
iberverin

Conditions

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

Conditions	Yield
With tetrabutylammomium bromide; N,N-dimethyl-formamide In water for 1h; Reflux;	32.9 g

: 505-79-3
iberverin

: 1673-47-8
3-chlorobenzhydrazide

: 1-(3-chlorobenzoyl)-4-[(3-methylthio)propyl]thiosemicarbazide

Conditions

Conditions	Yield
at 110℃; for 0.0833333h;	89%

: 82308-38-1
2-[(2-aminoethyl)thio]-N,N-dimethylethanamine

: 505-79-3
iberverin

: 1-[2-((2-(dimethylamino)ethyl)thio)ethyl]-3-[3-(methyl-thio)propyl]thiourea

Conditions

Conditions	Yield
In acetonitrile at 20℃; for 3h;	86.5%

: 505-79-3
iberverin

: 66464-86-6
3-chlorophenylacetic acid hydrazide

: 1-[(3-chlorophenyl)acetyl]-4-[(3-methylthio)propyl]thiosemicarbazide

Conditions

Conditions	Yield
at 110℃; for 0.0833333h;	84%

: 64-17-5
ethanol

: 505-79-3
iberverin

: 89855-25-4
N-3-(methylthio)propyl O-ethyl thiocarbamate

Conditions

Conditions	Yield
for 50h; Heating;	82%

: 71-23-8
propan-1-ol

: 505-79-3
iberverin

: N-3-(methylthio)propyl O-propyl thiocarbamate

Conditions

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

Conditions	Yield
In tetrahydrofuran at 20℃; for 20h;	73%
In tetrahydrofuran at 20℃;	73%

: 61-82-5
3(5)-amino-1,2,4-triazole

: 505-79-3
iberverin

: 5-amino-N-(3-(methylthio)propyl)-1H-1,2,4-triazole-1-carbothioamide

Conditions

Conditions	Yield
In acetonitrile for 8h;	68%

: 19980-53-1
2-((pyridine-2-yl)methylthio)benzenamine

: 505-79-3
iberverin

: 1-[3-(methylthio)propyl]-3-[2-((pyridin-2-ylmethyl)-thio)-phenyl]thiourea

Conditions

Conditions	Yield
In acetonitrile at 20℃; for 3h;	63.3%

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Chemistry

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

Safety Profile

Hazard Codes: Irritant 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

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 .