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

• ChemBase ID: 264995
• Molecular Formular: C9H10ClNS
• Molecular Mass: 199.7004
• Monoisotopic Mass: 199.02224801
• SMILES: c12c(SCCC2N)ccc(c1)Cl
• Canonical SMILES: Clc1ccc2c(c1)C(N)CCS2
• InChI: InChI=1S/C9H10ClNS/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5,8H,3-4,11H2
• InChIKey: WVOPBIDNAGCFIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08271809
• PubChem SID: 164320905
• PubChem CID: 16226826

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.80599594
• LogD (pH = 7.4): 0.17976825
• Log P: 2.1757
• Molar Refractivity: 54.7109 cm^3
• Polarizability: 21.548527 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.367

Product Information

• Purity: 95%