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

• ChemBase ID: 265131
• Molecular Formular: C9H11NS
• Molecular Mass: 165.25534
• Monoisotopic Mass: 165.06122036
• SMILES: c12c(CSCC1N)cccc2
• Canonical SMILES: NC1CSCc2c1cccc2
• InChI: InChI=1S/C9H11NS/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-4,9H,5-6,10H2
• InChIKey: KXDJNGZVNLZVDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09025783
• PubChem SID: 164321041
• PubChem CID: 21665657

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3614177
• LogD (pH = 7.4): -0.2478584
• Log P: 1.5985998
• Molar Refractivity: 49.9313 cm^3
• Polarizability: 19.735355 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.339

Product Information

• Purity: 95%