3-[(2-cyanoethyl)sulfanyl]propanenitrile

• ChemBase ID: 152425
• Molecular Formular: C6H8N2S
• Molecular Mass: 140.20612
• Monoisotopic Mass: 140.04081927
• SMILES: C(CSCCC#N)C#N
• Canonical SMILES: N#CCCSCCC#N
• InChI: InChI=1S/C6H8N2S/c7-3-1-5-9-6-2-4-8/h1-2,5-6H2
• InChIKey: NDVLTZFQVDXFAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-cyanoethyl)sulfanyl]propanenitrile
• IUPAC Traditional name: propanenitrile, 3,3'-thiobis-
• Synonyms: 3,3′-Thiodipropionitrile; 3-[(2-cyanoethyl)sulfanyl]propanenitrile; 硫代丙二腈

Database IDs

• CAS Number: 111-97-7
• EC Number: 203-926-5
• MDL Number: MFCD00013829
• Beilstein Number: 1701139
• PubChem SID: 24889116; 162246570
• PubChem CID: 8151

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5619134
• LogD (pH = 7.4): 0.5619134
• Log P: 0.5619134
• Molar Refractivity: 38.5167 cm^3
• Polarizability: 14.535678 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 24-25 °C(lit.)
• Boiling Point: 191-194 °C/7 mmHg(lit.)
• Flash Point: 195 °C; 383 °F
• Density: 1.11 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.499(lit.); n20/D 1.506
• Hydrophobicity(logP): -0.263

Safety Information

• RTECS: UG4375000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC); 95%
• Linear Formula: S(CH2CH2CN)2

DETAILS

Sigma Aldrich - 88590

Packaging
250 g in glass bottle