6-bromo-3,4-dihydro-2H-1-benzothiopyran-4-amine

• ChemBase ID: 262930
• Molecular Formular: C9H10BrNS
• Molecular Mass: 244.1514
• Monoisotopic Mass: 242.97173233
• SMILES: c12c(SCCC2N)ccc(c1)Br
• Canonical SMILES: Brc1ccc2c(c1)C(N)CCS2
• InChI: InChI=1S/C9H10BrNS/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5,8H,3-4,11H2
• InChIKey: BBIVYWYYBBNZIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3,4-dihydro-2H-1-benzothiopyran-4-amine
• IUPAC Traditional name: 6-bromo-3,4-dihydro-2H-1-benzothiopyran-4-amine
• Synonyms: 6-bromo-3,4-dihydro-2H-1-benzothiopyran-4-amine

Database IDs

• MDL Number: MFCD11642577
• PubChem SID: 164318840
• PubChem CID: 43345408

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6443296
• LogD (pH = 7.4): 0.31931838
• Log P: 2.3404078
• Molar Refractivity: 57.5289 cm^3
• Polarizability: 22.415226 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.517

Product Information

• Purity: 95%