methyl 1,3-dithiane-2-carboxylate

• ChemBase ID: 237634
• Molecular Formular: C6H10O2S2
• Molecular Mass: 178.2724
• Monoisotopic Mass: 178.01222156
• SMILES: C1(C(=O)OC)SCCCS1
• Canonical SMILES: COC(=O)C1SCCCS1
• InChI: InChI=1S/C6H10O2S2/c1-8-5(7)6-9-3-2-4-10-6/h6H,2-4H2,1H3
• InChIKey: KAXSFBNZPWBKDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,3-dithiane-2-carboxylate
• IUPAC Traditional name: methyl 1,3-dithiane-2-carboxylate
• Synonyms: methyl 1,3-dithiane-2-carboxylate

Database IDs

• MDL Number: MFCD16876644
• PubChem SID: 164293544
• PubChem CID: 315855

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3590848
• LogD (pH = 7.4): 1.3590848
• Log P: 1.3590848
• Molar Refractivity: 44.8642 cm^3
• Polarizability: 17.9824 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.891

Product Information

• Purity: 95%