2-(methylsulfanyl)acetonitrile

• ChemBase ID: 145129
• Molecular Formular: C3H5NS
• Molecular Mass: 87.1435
• Monoisotopic Mass: 87.01427017
• SMILES: CSCC#N
• Canonical SMILES: CSCC#N
• InChI: InChI=1S/C3H5NS/c1-5-3-2-4/h3H2,1H3
• InChIKey: ZRIGDBVSVFSVLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)acetonitrile
• IUPAC Traditional name: 2-(methylsulfanyl)acetonitrile
• Synonyms: (Methylthio)acetonitrile; (Methylmercapto)acetonitrile; 2-(methylsulfanyl)acetonitrile; (甲硫基)乙腈

Database IDs

• CAS Number: 35120-10-6
• EC Number: 252-383-0
• MDL Number: MFCD00001925
• Beilstein Number: 1738015
• PubChem SID: 162239339; 24849892
• PubChem CID: 99295

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.44817778
• LogD (pH = 7.4): 0.44817778
• Log P: 0.44817778
• Molar Refractivity: 24.1032 cm^3
• Polarizability: 9.164743 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 166-167°C; 61-63 °C/15 mmHg(lit.)
• Flash Point: 154.4 °F; 67°C(152°F); 68 °C
• Density: 1.039 g/mL at 25 °C(lit.); 1.052
• Refractive Index: 1.4820; n20/D 1.483(lit.)
• Hydrophobicity(logP): -0.116

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 20/21/22-36/37; 20/21/22-36/37/38
• Safety Statements: 23-26-36/37; 23-27-28-36/37/39-38
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H319-H332-H335; H302-H312-H332-H315-H319-H335-H227
• GHS Precautionary statements: P260-P280H-P305+P351+P338; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1760 8/PG 2

Product Information

• Purity: 95%; 99%
• Linear Formula: CH3SCH2CN

DETAILS

Sigma Aldrich - 160822

Packaging
25 g in glass bottle

REFERENCES

• C-Silylation with TMS-OTf and Peterson olefination with carbonyl compounds provides a route to ɑ-cyano vinyl sulfides, which are useful, highly reactive Michael acceptors: Synth. Commun., 18, 2111 (1988):