1-{[(2-chloroethyl)sulfanyl]methyl}-3-fluorobenzene

• ChemBase ID: 121918
• Molecular Formular: C9H10ClFS
• Molecular Mass: 204.6921032
• Monoisotopic Mass: 204.01757722
• SMILES: c1c(F)cccc1CSCCCl
• Canonical SMILES: ClCCSCc1cccc(c1)F
• InChI: InChI=1S/C9H10ClFS/c10-4-5-12-7-8-2-1-3-9(11)6-8/h1-3,6H,4-5,7H2
• InChIKey: FCSUFAFPKWUAPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(2-chloroethyl)sulfanyl]methyl}-3-fluorobenzene
• IUPAC Traditional name: 1-{[(2-chloroethyl)sulfanyl]methyl}-3-fluorobenzene
• Synonyms: (2-chloroethyl)(3-fluorobenzyl)sulfane

Database IDs

• PubChem SID: 162216271
• PubChem CID: 1878995

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.391781
• LogD (pH = 7.4): 3.391781
• Log P: 3.391781
• Molar Refractivity: 53.3164 cm^3
• Polarizability: 20.401588 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true