[(2,2-dichlorocyclopropyl)sulfanyl]benzene

• ChemBase ID: 75053
• Molecular Formular: C9H8Cl2S
• Molecular Mass: 219.13082
• Monoisotopic Mass: 217.97237662
• SMILES: S(c1ccccc1)C1CC1(Cl)Cl
• Canonical SMILES: ClC1(Cl)CC1Sc1ccccc1
• InChI: InChI=1S/C9H8Cl2S/c10-9(11)6-8(9)12-7-4-2-1-3-5-7/h1-5,8H,6H2
• InChIKey: DIHSMJVOQUSOTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,2-dichlorocyclopropyl)sulfanyl]benzene
• IUPAC Traditional name: [(2,2-dichlorocyclopropyl)sulfanyl]benzene
• Synonyms: 2,2-Dichlorocyclopropyl phenyl sulphide

Database IDs

• CAS Number: 63289-85-0
• MDL Number: MFCD00800592
• PubChem SID: 162039971
• PubChem CID: 2733183

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.927645
• LogD (pH = 7.4): 3.927645
• Log P: 3.927645
• Molar Refractivity: 55.7055 cm^3
• Polarizability: 21.829947 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true