1-isothiocyanato-3-(methylsulfanyl)propane

• ChemBase ID: 146391
• Molecular Formular: C5H9NS2
• Molecular Mass: 147.26166
• Monoisotopic Mass: 147.01764129
• SMILES: CSCCCN=C=S
• Canonical SMILES: CSCCCN=C=S
• InChI: InChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3
• InChIKey: LDKSCZJUIURGMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-3-(methylsulfanyl)propane
• IUPAC Traditional name: 1-isothiocyanato-3-(methylsulfanyl)propane
• Synonyms: 3-(Methylthio)propyl isothiocyanate; 3-(Methylmercapto)propyl isothiocyanate; 3-(甲硫基)丙基异硫氰酸酯; 3-(甲基硫代)丙基 硫代异氰酸酯

Database IDs

• CAS Number: 505-79-3
• EC Number: 208-020-3
• MDL Number: MFCD00209521
• PubChem SID: 24901632; 162240588
• PubChem CID: 62351
• FEMA ID: 3312
• Council of Europe Number: 2326
• Flavis Number: 12.03

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0778863
• LogD (pH = 7.4): 2.0778863
• Log P: 2.0778863
• Molar Refractivity: 43.1664 cm^3
• Polarizability: 16.884066 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 254 °C(lit.); 254°C
• Flash Point: 110 °C; 110°C(230°F); 230 °F
• Density: 1.102 g/mL at 25 °C(lit.); 1.113
• Refractive Index: 1.564; n20/D 1.564(lit.)
• Organoleptic: alliaceous (onion, garlic); vegetable

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X; Irritant (Xi)
• UN Number: UN2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34; 36/38
• Safety Statements: 26; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P305 + P351 + P338
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 98%
• Grade: FG; Halal; Kosher; NI
• Linear Formula: CH3S(CH2)3NCS

DETAILS

Sigma Aldrich - W331201

Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle