(ethylsulfanyl)carbonitrile

• ChemBase ID: 127353
• Molecular Formular: C3H5NS
• Molecular Mass: 87.1435
• Monoisotopic Mass: 87.01427017
• SMILES: CCSC#N
• Canonical SMILES: CCSC#N
• InChI: InChI=1S/C3H5NS/c1-2-5-3-4/h2H2,1H3
• InChIKey: WFCLYEAZTHWNEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (ethylsulfanyl)carbonitrile
• IUPAC Traditional name: ethyl thiocyanate
• Synonyms: Ethyl rhodanate; Ethyl sulfocyanate; Aethylrhodanid; Ethyl thiocyanate; Ethylthiocyanate; Ethyl rhodanide; Ethyl thiocyanate; 乙基硫氰化物; 硫氰酸乙酯

Database IDs

• CAS Number: 542-90-5
• EC Number: 208-833-3
• MDL Number: MFCD00001834
• Beilstein Number: 1737620
• PubChem SID: 162221674; 24858703
• PubChem CID: 10968
• Wikipedia Title: Ethylthiocyanate

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1457921
• LogD (pH = 7.4): 1.1457921
• Log P: 1.1457921
• Molar Refractivity: 24.796 cm^3
• Polarizability: 9.203805 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 145 °C(lit.)
• Flash Point: 107.6 °F; 42 °C
• Density: 1.012 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.462(lit.)

Safety Information

• RTECS: XK9900000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2929
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 10-20/21/22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302 + H312 + H332-H315-H319-H335
• GHS Precautionary statements: 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 2929 6.1/PG 2

Product Information

• Purity: 98%
• Linear Formula: CH3CH2SCN

DETAILS

Sigma Aldrich - 308951

Packaging
25 g in glass bottle