2-(ethylsulfanyl)pyrimidine-5-carbaldehyde

• ChemBase ID: 17337
• Molecular Formular: C7H8N2OS
• Molecular Mass: 168.21622
• Monoisotopic Mass: 168.03573389
• SMILES: c1(ncc(cn1)C=O)SCC
• Canonical SMILES: CCSc1ncc(cn1)C=O
• InChI: InChI=1S/C7H8N2OS/c1-2-11-7-8-3-6(5-10)4-9-7/h3-5H,2H2,1H3
• InChIKey: GFSPUASKPCHMEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylsulfanyl)pyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-(ethylsulfanyl)pyrimidine-5-carbaldehyde
• Synonyms: 2-Ethylsulfanyl-pyrimidine-5-carbaldehyde; 2-(ethylthio)pyrimidine-5-carbaldehyde; 2-(Ethylthio)pyrimidine-5-carbaldehyde

Database IDs

• CAS Number: 876890-28-7
• MDL Number: MFCD07186316
• PubChem SID: 160980644
• PubChem CID: 3160968

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3222659
• LogD (pH = 7.4): 1.3222709
• Log P: 1.322271
• Molar Refractivity: 46.809 cm^3
• Polarizability: 17.20831 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C7H8N2OS

DETAILS

Sigma Aldrich - CBR00455

Other Notes
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Legal Information
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