2-methyl-1,3-dithiolane

• ChemBase ID: 295880
• Molecular Formular: C4H8S2
• Molecular Mass: 120.23632
• Monoisotopic Mass: 120.00674226
• SMILES: CC1SCCS1
• Canonical SMILES: CC1SCCS1
• InChI: InChI=1S/C4H8S2/c1-4-5-2-3-6-4/h4H,2-3H2,1H3
• InChIKey: CARJCVDELAMAEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-dithiolane
• IUPAC Traditional name: 1,3-dithiolane, 2-methyl-
• Synonyms: 2-Methyl-1,3-dithiolane; 2-甲基-1,3-二硫环戊环

Database IDs

• CAS Number: 5616-51-3
• EC Number: 227-038-2
• MDL Number: MFCD01729666
• PubChem SID: 180681411
• PubChem CID: 21828

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.3287773
• LogD (pH = 7.4): 1.3287773
• Log P: 1.3287773
• Molar Refractivity: 34.243 cm^3
• Polarizability: 13.500889 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 40°C/2mm
• Flash Point: >100°C(212°F)
• Density: 1.15

Safety Information

• RTECS: JP1163000
• TSCA Listed: 是

Product Information

• Purity: 99%