2-(methylsulfanyl)butane

• ChemBase ID: 295768
• Molecular Formular: C5H12S
• Molecular Mass: 104.21378
• Monoisotopic Mass: 104.06597138
• SMILES: CCC(C)SC
• Canonical SMILES: CCC(SC)C
• InChI: InChI=1S/C5H12S/c1-4-5(2)6-3/h5H,4H2,1-3H3
• InChIKey: IJRCRFQMYAJPPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)butane
• IUPAC Traditional name: 2-(methylsulfanyl)butane
• Synonyms: Methyl sec-butyl sulfide; 2-(Methylthio)butane; sec-Butyl methyl sulfide; 仲丁基甲基硫醚

Database IDs

• CAS Number: 10359-64-5
• MDL Number: MFCD00015193
• Beilstein Number: 1730946
• PubChem SID: 180681299
• PubChem CID: 93062

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.311929
• LogD (pH = 7.4): 2.311929
• Log P: 2.311929
• Molar Refractivity: 32.6815 cm^3
• Polarizability: 13.019936 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116-117°C
• Flash Point: 5°C(41°F)
• Density: 0.824
• Refractive Index: 1.4470

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 11
• Safety Statements: 9-16-23-33
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H225
• GHS Precautionary statements: P210-P261-P243-P403

Product Information

• Purity: 98%