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

• ChemBase ID: 271598
• Molecular Formular: C10H13NS
• Molecular Mass: 179.28192
• Monoisotopic Mass: 179.07687042
• SMILES: c12c(SCCC2N)ccc(c1)C
• Canonical SMILES: Cc1ccc2c(c1)C(N)CCS2
• InChI: InChI=1S/C10H13NS/c1-7-2-3-10-8(6-7)9(11)4-5-12-10/h2-3,6,9H,4-5,11H2,1H3
• InChIKey: TZWIMFKGHRPBNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11207727
• PubChem SID: 164327508
• PubChem CID: 43155198

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9113254
• LogD (pH = 7.4): -0.04698713
• Log P: 2.0850766
• Molar Refractivity: 54.9473 cm^3
• Polarizability: 21.483973 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.097

Product Information

• Purity: 95%