(5,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine

• ChemBase ID: 286642
• Molecular Formular: C11H17NS
• Molecular Mass: 195.32438
• Monoisotopic Mass: 195.10817055
• SMILES: c12c(sc(c1)CN)CCC(C2)(C)C
• Canonical SMILES: NCc1cc2c(s1)CCC(C2)(C)C
• InChI: InChI=1S/C11H17NS/c1-11(2)4-3-10-8(6-11)5-9(7-12)13-10/h5H,3-4,6-7,12H2,1-2H3
• InChIKey: QFTHGGBSIUUZJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
• IUPAC Traditional name: (5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methanamine
• Synonyms: (5,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine

Database IDs

• MDL Number: MFCD22056515
• PubChem SID: 180672173
• PubChem CID: 72110931

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.2471182
• LogD (pH = 7.4): 1.4608226
• Log P: 3.1836555
• Molar Refractivity: 57.8653 cm^3
• Polarizability: 22.502089 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.35

Product Information

• Purity: 95%