2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetic acid

• ChemBase ID: 12827
• Molecular Formular: C6H10N2O2S
• Molecular Mass: 174.2208
• Monoisotopic Mass: 174.04629857
• SMILES: C1CNC(=NC1)SCC(=O)O
• Canonical SMILES: OC(=O)CSC1=NCCCN1
• InChI: InChI=1S/C6H10N2O2S/c9-5(10)4-11-6-7-2-1-3-8-6/h1-4H2,(H,7,8)(H,9,10)
• InChIKey: OPCOYRFPEJPYGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetic acid
• IUPAC Traditional name: (1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetic acid
• Synonyms: (1,4,5,6-Tetrahydropyrimidin-2-ylsulfanyl)-acetic acid

Database IDs

• CAS Number: 575497-40-4
• MDL Number: MFCD04035518
• PubChem SID: 160976134
• PubChem CID: 3137296

CALCULATED PROPERTIES

• Acid pKa: 3.673304
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6804315
• LogD (pH = 7.4): -1.6797025
• Log P: -1.677048
• Molar Refractivity: 43.3643 cm^3
• Polarizability: 16.595505 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false