1-methylsulfanylcarbothioyl-1H-imidazole

• ChemBase ID: 140968
• Molecular Formular: C5H6N2S2
• Molecular Mass: 158.24454
• Monoisotopic Mass: 157.9972402
• SMILES: CSC(=S)n1ccnc1
• Canonical SMILES: CSC(=S)n1cncc1
• InChI: InChI=1S/C5H6N2S2/c1-9-5(8)7-3-2-6-4-7/h2-4H,1H3
• InChIKey: ZSKBYJIWBCCFMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylsulfanylcarbothioyl-1H-imidazole
• IUPAC Traditional name: 1-methylsulfanylcarbothioylimidazole
• Synonyms: 1H-Imidazole-1-carbodithioic acid methyl ester; 1-(Methyldithiocarbonyl)imidazole; 1-(甲基二硫代羰基)咪唑; 1H-咪唑-1-二硫代羧酸甲酯

Database IDs

• CAS Number: 74734-11-5
• MDL Number: MFCD09750466
• PubChem SID: 162235205
• PubChem CID: 11062662

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4201384
• LogD (pH = 7.4): 1.4381373
• Log P: 1.4383751
• Molar Refractivity: 44.1933 cm^3
• Polarizability: 17.345892 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-33 °C
• Flash Point: >110 °C; >230 °F
• Density: 1.294 at 25 °C
• Refractive Index: n20/D 1.6741

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41-43
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H6N2S2

DETAILS

Sigma Aldrich - 694029

Packaging
5 g in glass bottle