thietane-3-carboxylic acid

• ChemBase ID: 64059
• Molecular Formular: C4H6O2S
• Molecular Mass: 118.15424
• Monoisotopic Mass: 118.00885043
• SMILES: S1CC(C1)C(=O)O
• Canonical SMILES: OC(=O)C1CSC1
• InChI: InChI=1S/C4H6O2S/c5-4(6)3-1-7-2-3/h3H,1-2H2,(H,5,6)
• InChIKey: BDIPXAVHQNFRNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thietane-3-carboxylic acid
• IUPAC Traditional name: thietane-3-carboxylic acid
• Synonyms: Thietane-3-carboxylic acid

Database IDs

• CAS Number: 765-55-9
• MDL Number: MFCD19229335
• PubChem SID: 162029798
• PubChem CID: 23270602

CALCULATED PROPERTIES

• Acid pKa: 4.2553205
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.75466454
• LogD (pH = 7.4): -2.4832523
• Log P: 0.5118118
• Molar Refractivity: 27.862 cm^3
• Polarizability: 11.008164 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%