2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetic acid

• ChemBase ID: 28629
• Molecular Formular: C9H16N2O2S
• Molecular Mass: 216.30054
• Monoisotopic Mass: 216.09324876
• SMILES: C1(=S)N(C(CC(N1)(C)C)C)CC(=O)O
• Canonical SMILES: CC1CC(C)(C)NC(=S)N1CC(=O)O
• InChI: InChI=1S/C9H16N2O2S/c1-6-4-9(2,3)10-8(14)11(6)5-7(12)13/h6H,4-5H2,1-3H3,(H,10,14)(H,12,13)
• InChIKey: PDIYTZQEQLPSCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetic acid
• IUPAC Traditional name: (4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetic acid
• Synonyms: (4,4,6-Trimethyl-2-thioxotetrahydropyrimidin-1(2H)-yl)acetic acid

Database IDs

• MDL Number: MFCD03050875
• PubChem SID: 160991936
• PubChem CID: 4549791

CALCULATED PROPERTIES

• Acid pKa: 4.4977026
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.36499065
• LogD (pH = 7.4): -2.1336365
• Log P: 0.6772087
• Molar Refractivity: 58.2804 cm^3
• Polarizability: 22.810522 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false