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

• ChemBase ID: 28630
• Molecular Formular: C10H18N2O2S
• Molecular Mass: 230.32712
• Monoisotopic Mass: 230.10889883
• SMILES: C1(=S)N(C(CC(N1)(C)C)C)CCC(=O)O
• Canonical SMILES: CC1CC(C)(C)NC(=S)N1CCC(=O)O
• InChI: InChI=1S/C10H18N2O2S/c1-7-6-10(2,3)11-9(15)12(7)5-4-8(13)14/h7H,4-6H2,1-3H3,(H,11,15)(H,13,14)
• InChIKey: QDDYBETUOMEEBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09972069
• PubChem SID: 160991937
• PubChem CID: 46736091

CALCULATED PROPERTIES

• Acid pKa: 4.951585
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.258073
• LogD (pH = 7.4): -1.5011241
• Log P: 0.91422147
• Molar Refractivity: 62.9798 cm^3
• Polarizability: 24.647089 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false