1-bromo-3-[(cyclopropylmethyl)sulfanyl]benzene

• ChemBase ID: 64353
• Molecular Formular: C10H11BrS
• Molecular Mass: 243.16334
• Monoisotopic Mass: 241.97648335
• SMILES: C1(CC1)CSc1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)SCC1CC1
• InChI: InChI=1S/C10H11BrS/c11-9-2-1-3-10(6-9)12-7-8-4-5-8/h1-3,6,8H,4-5,7H2
• InChIKey: BIDNDPBMKWOGQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-[(cyclopropylmethyl)sulfanyl]benzene
• IUPAC Traditional name: 1-bromo-3-[(cyclopropylmethyl)sulfanyl]benzene
• Synonyms: 1-Bromo-3-(cyclopropylmethyl)thiobenzene

Database IDs

• CAS Number: 1000576-47-5
• MDL Number: MFCD09870070
• PubChem SID: 162030092
• PubChem CID: 26599254

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0470147
• LogD (pH = 7.4): 4.0470147
• Log P: 4.0470147
• Molar Refractivity: 58.4309 cm^3
• Polarizability: 22.717215 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%