4-iodo-2-(methylsulfanyl)pyrimidine

• ChemBase ID: 64257
• Molecular Formular: C5H5IN2S
• Molecular Mass: 252.07607
• Monoisotopic Mass: 251.92181717
• SMILES: n1c(nccc1I)SC
• Canonical SMILES: CSc1nc(I)ccn1
• InChI: InChI=1S/C5H5IN2S/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3
• InChIKey: SECBGKYJKCNDID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-2-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 4-iodo-2-(methylsulfanyl)pyrimidine
• Synonyms: 4-Iodo-2-(methylsulphanyl)pyrimidine; 4-Iodo-2-(methylthio)pyrimidine

Database IDs

• CAS Number: 1122-74-3
• MDL Number: MFCD01319020
• PubChem SID: 162029996
• PubChem CID: 3858901

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3182452
• LogD (pH = 7.4): 2.3182704
• Log P: 2.3182707
• Molar Refractivity: 48.4978 cm^3
• Polarizability: 18.801107 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 96%; 98%