2,4-dichloro-5H,7H,8H-thiopyrano[4,3-d]pyrimidine

• ChemBase ID: 64901
• Molecular Formular: C7H6Cl2N2S
• Molecular Mass: 221.10694
• Monoisotopic Mass: 219.96287456
• SMILES: n1c(nc(c2c1CCSC2)Cl)Cl
• Canonical SMILES: Clc1nc2CCSCc2c(n1)Cl
• InChI: InChI=1S/C7H6Cl2N2S/c8-6-4-3-12-2-1-5(4)10-7(9)11-6/h1-3H2
• InChIKey: IHJDGIDSEZWIQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5H,7H,8H-thiopyrano[4,3-d]pyrimidine
• IUPAC Traditional name: 2,4-dichloro-5H,7H,8H-thiopyrano[4,3-d]pyrimidine
• Synonyms: 2,4-Dichloro-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine

Database IDs

• CAS Number: 181374-43-6
• MDL Number: MFCD11846185
• PubChem SID: 162030640
• PubChem CID: 15895119

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6194704
• LogD (pH = 7.4): 2.6194704
• Log P: 2.6194704
• Molar Refractivity: 54.3635 cm^3
• Polarizability: 20.339119 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%