(1E,6E)-4-(1,3-dithiepan-2-ylidene)-1,7-bis(furan-2-yl)hepta-1,6-diene-3,5-dione

• ChemBase ID: 258078
• Molecular Formular: C20H18O4S2
• Molecular Mass: 386.48452
• Monoisotopic Mass: 386.06465106
• SMILES: C(=C1SCCCCS1)(C(=O)/C=C/c1occc1)C(=O)/C=C/c1occc1
• Canonical SMILES: O=C(C(=C1SCCCCS1)C(=O)/C=C/c1ccco1)/C=C/c1ccco1
• InChI: InChI=1S/C20H18O4S2/c21-17(9-7-15-5-3-11-23-15)19(20-25-13-1-2-14-26-20)18(22)10-8-16-6-4-12-24-16/h3-12H,1-2,13-14H2/b9-7+,10-8+
• InChIKey: BEMNMKSGKDIJNR-FIFLTTCUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E,6E)-4-(1,3-dithiepan-2-ylidene)-1,7-bis(furan-2-yl)hepta-1,6-diene-3,5-dione
• IUPAC Traditional name: (1E,6E)-4-(1,3-dithiepan-2-ylidene)-1,7-bis(furan-2-yl)hepta-1,6-diene-3,5-dione
• Synonyms: (1E,6E)-4-(1,3-dithiepan-2-ylidene)-1,7-di-2-furylhepta-1,6-diene-3,5-dione

Database IDs

• MDL Number: MFCD01096976
• PubChem SID: 164313988
• PubChem CID: 1271707

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3057566
• LogD (pH = 7.4): 5.3057566
• Log P: 5.3057566
• Molar Refractivity: 118.5337 cm^3
• Polarizability: 40.76349 Å^3
• Polar Surface Area: 60.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 3.142

Product Information

• Purity: 95%