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

• ChemBase ID: 10802
• Molecular Formular: C7H13N3O2S
• Molecular Mass: 203.26202
• Monoisotopic Mass: 203.07284767
• SMILES: C1(=S)NCN(CN1)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCN1CNC(=S)NC1
• InChI: InChI=1S/C7H13N3O2S/c11-6(12)2-1-3-10-4-8-7(13)9-5-10/h1-5H2,(H,11,12)(H2,8,9,13)
• InChIKey: VBMQYMHDBZIRNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00522223
• PubChem SID: 160974109
• PubChem CID: 741681

CALCULATED PROPERTIES

• Acid pKa: 4.945607
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.76522934
• LogD (pH = 7.4): -2.510215
• Log P: -0.34680244
• Molar Refractivity: 52.135 cm^3
• Polarizability: 20.671114 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.511

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%