2-(2-bromophenyl)-1,3-dithiane

• ChemBase ID: 61610
• Molecular Formular: C10H11BrS2
• Molecular Mass: 275.22834
• Monoisotopic Mass: 273.94855435
• SMILES: S1C(SCCC1)c1c(cccc1)Br
• Canonical SMILES: Brc1ccccc1C1SCCCS1
• InChI: InChI=1S/C10H11BrS2/c11-9-5-2-1-4-8(9)10-12-6-3-7-13-10/h1-2,4-5,10H,3,6-7H2
• InChIKey: DZEDCNZMBVQNRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromophenyl)-1,3-dithiane
• IUPAC Traditional name: 2-(2-bromophenyl)-1,3-dithiane
• Synonyms: 2-(2-Bromophenyl)-1,3-dithiane

Database IDs

• CAS Number: 130614-23-2
• MDL Number: MFCD19982831
• PubChem SID: 162027351
• PubChem CID: 15320278

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.180022
• LogD (pH = 7.4): 4.180022
• Log P: 4.180022
• Molar Refractivity: 66.1216 cm^3
• Polarizability: 25.807281 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >99%