(4S)-3,4-dihydro-2H-1-benzothiopyran-4-amine

• ChemBase ID: 281748
• Molecular Formular: C9H11NS
• Molecular Mass: 165.25534
• Monoisotopic Mass: 165.06122036
• SMILES: c12c(SCC[C@@H]1N)cccc2
• Canonical SMILES: N[C@H]1CCSc2c1cccc2
• InChI: InChI=1S/C9H11NS/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4,8H,5-6,10H2/t8-/m0/s1
• InChIKey: XMWQQTMIZMZZHJ-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11008009
• PubChem SID: 180667279
• PubChem CID: 6940360

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.4217979
• LogD (pH = 7.4): -0.52981573
• Log P: 1.5716553
• Molar Refractivity: 49.9061 cm^3
• Polarizability: 19.718767 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.598

Product Information

• Purity: 95%