6,6,9-trimethyl-3-sulfanylidene-1H,2H,3H,4H,6H,6aH,7H,8H,9H,10H,10aH-isochromeno[3,4-d]pyrimidin-1-one

• ChemBase ID: 208513
• Molecular Formular: C14H20N2O2S
• Molecular Mass: 280.3858
• Monoisotopic Mass: 280.12454889
• SMILES: c12c([nH]c(=S)[nH]c1=O)OC(C1C2CC(CC1)C)(C)C
• Canonical SMILES: CC1CCC2C(C1)c1c(OC2(C)C)[nH]c(=S)[nH]c1=O
• InChI: InChI=1S/C14H20N2O2S/c1-7-4-5-9-8(6-7)10-11(17)15-13(19)16-12(10)18-14(9,2)3/h7-9H,4-6H2,1-3H3,(H2,15,16,17,19)
• InChIKey: MVQNYAVCKZEBAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6,9-trimethyl-3-sulfanylidene-1H,2H,3H,4H,6H,6aH,7H,8H,9H,10H,10aH-isochromeno[3,4-d]pyrimidin-1-one
• IUPAC Traditional name: 6,6,9-trimethyl-3-sulfanylidene-2H,4H,6aH,7H,8H,9H,10H,10aH-isochromeno[3,4-d]pyrimidin-1-one

Database IDs

• PubChem SID: 164264423
• PubChem CID: 3846441

CALCULATED PROPERTIES

• Acid pKa: 7.836555
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7095742
• LogD (pH = 7.4): 2.5779068
• Log P: 2.7115479
• Molar Refractivity: 87.242 cm^3
• Polarizability: 30.56573 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds