2-(4-sulfanylidene-1,3,5-triazinan-1-yl)acetic acid

• ChemBase ID: 12544
• Molecular Formular: C5H9N3O2S
• Molecular Mass: 175.20886
• Monoisotopic Mass: 175.04154754
• SMILES: N1C(=S)NCN(C1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CNC(=S)NC1
• InChI: InChI=1S/C5H9N3O2S/c9-4(10)1-8-2-6-5(11)7-3-8/h1-3H2,(H,9,10)(H2,6,7,11)
• InChIKey: AVMZRGSRFTWNMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-sulfanylidene-1,3,5-triazinan-1-yl)acetic acid
• IUPAC Traditional name: (4-sulfanylidene-1,3,5-triazinan-1-yl)acetic acid
• Synonyms: (4-Thioxo-[1,3,5]triazinan-1-yl)-acetic acid

Database IDs

• MDL Number: MFCD00790894
• PubChem SID: 160975851
• PubChem CID: 3111954

CALCULATED PROPERTIES

• Acid pKa: 4.4422426
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.5826819
• LogD (pH = 7.4): -3.3432708
• Log P: -0.4813074
• Molar Refractivity: 42.6806 cm^3
• Polarizability: 17.011772 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false