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

• ChemBase ID: 28631
• Molecular Formular: C11H20N2O2S
• Molecular Mass: 244.3537
• Monoisotopic Mass: 244.12454889
• SMILES: C1(=S)N(C(CC(N1)(C)C)C)CCCC(=O)O
• Canonical SMILES: CC1CC(C)(C)NC(=S)N1CCCC(=O)O
• InChI: InChI=1S/C11H20N2O2S/c1-8-7-11(2,3)12-10(16)13(8)6-4-5-9(14)15/h8H,4-7H2,1-3H3,(H,12,16)(H,14,15)
• InChIKey: AGIPFUHLMKYYIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09972070
• PubChem SID: 160991938
• PubChem CID: 46736092

CALCULATED PROPERTIES

• Acid pKa: 5.0065913
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.58894545
• LogD (pH = 7.4): -1.1616406
• Log P: 1.2028826
• Molar Refractivity: 67.7348 cm^3
• Polarizability: 26.48509 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false