4-chloro-3,4-dihydro-2H-1-benzothiopyran

• ChemBase ID: 241985
• Molecular Formular: C9H9ClS
• Molecular Mass: 184.68576
• Monoisotopic Mass: 184.01134897
• SMILES: c12c(SCCC1Cl)cccc2
• Canonical SMILES: ClC1CCSc2c1cccc2
• InChI: InChI=1S/C9H9ClS/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4,8H,5-6H2
• InChIKey: XNIFKIVRZQSVTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3,4-dihydro-2H-1-benzothiopyran
• IUPAC Traditional name: 4-chloro-3,4-dihydro-2H-1-benzothiopyran
• Synonyms: 4-chloro-3,4-dihydro-2H-1-benzothiopyran

Database IDs

• MDL Number: MFCD10689642
• PubChem SID: 164297895
• PubChem CID: 11063100

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.033129
• LogD (pH = 7.4): 3.033129
• Log P: 3.033129
• Molar Refractivity: 51.2996 cm^3
• Polarizability: 19.97845 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.578

Product Information

• Purity: 95%