4-bromothiane

• ChemBase ID: 310026
• Molecular Formular: C5H9BrS
• Molecular Mass: 181.09396
• Monoisotopic Mass: 179.96083329
• SMILES: S1CCC(Br)CC1
• Canonical SMILES: BrC1CCSCC1
• InChI: InChI=1S/C5H9BrS/c6-5-1-3-7-4-2-5/h5H,1-4H2
• InChIKey: XYXKPHDVGJYKRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromothiane
• IUPAC Traditional name: 4-bromothiane
• Synonyms: 4-bromotetrahydro-2H-thiopyran

Database IDs

• MDL Number: MFCD07357446

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.8741703
• LogD (pH = 7.4): 1.8741703
• Log P: 1.8741703
• Molar Refractivity: 38.7489 cm^3
• Polarizability: 15.009864 Å^3
• Polar Surface Area: 0.0 Å^2