2-(1,4-dithian-2-yl)acetic acid

• ChemBase ID: 242218
• Molecular Formular: C6H10O2S2
• Molecular Mass: 178.2724
• Monoisotopic Mass: 178.01222156
• SMILES: C(C(=O)O)C1SCCSC1
• Canonical SMILES: OC(=O)CC1CSCCS1
• InChI: InChI=1S/C6H10O2S2/c7-6(8)3-5-4-9-1-2-10-5/h5H,1-4H2,(H,7,8)
• InChIKey: WWBFAEVCVVUDKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,4-dithian-2-yl)acetic acid
• IUPAC Traditional name: 1,4-dithian-2-ylacetic acid
• Synonyms: 2-(1,4-dithian-2-yl)acetic acid

Database IDs

• MDL Number: MFCD22566003
• PubChem SID: 164298128
• PubChem CID: 66891632

CALCULATED PROPERTIES

• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.4913697
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2336323
• LogD (pH = 7.4): -2.0016408
• Log P: 0.8143063
• Molar Refractivity: 45.0846 cm^3
• Polarizability: 17.725533 Å^3

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 0.965

Product Information

• Purity: 95%