3-(acetylsulfanyl)propanenitrile

• ChemBase ID: 144849
• Molecular Formular: C5H7NOS
• Molecular Mass: 129.18018
• Monoisotopic Mass: 129.02483485
• SMILES: CC(=O)SCCC#N
• Canonical SMILES: CC(=O)SCCC#N
• InChI: InChI=1S/C5H7NOS/c1-5(7)8-4-2-3-6/h2,4H2,1H3
• InChIKey: BMBATCYWJILFCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(acetylsulfanyl)propanenitrile
• IUPAC Traditional name: 3-(acetylsulfanyl)propanenitrile
• Synonyms: 3-Acetylsulfanylpropionitrile; 3-(Acetylthio)propionitrile; 3-(乙酰基硫代)丙腈

Database IDs

• CAS Number: 119174-33-3
• MDL Number: MFCD02755518
• PubChem SID: 162239061; 24878835
• PubChem CID: 5170077

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3463448
• LogD (pH = 7.4): 0.3463448
• Log P: 0.3463448
• Molar Refractivity: 33.521 cm^3
• Polarizability: 12.976899 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 246-247 °C(lit.)
• Density: 1.120 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4930(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Linear Formula: CH3COS(CH2)2CN

DETAILS

Sigma Aldrich - 545589

Packaging
1 g in glass bottle