methyl thiane-4-carboxylate

• ChemBase ID: 101439
• Molecular Formular: C7H12O2S
• Molecular Mass: 160.23398
• Monoisotopic Mass: 160.05580062
• SMILES: C(=O)(C1CCSCC1)OC
• Canonical SMILES: COC(=O)C1CCSCC1
• InChI: InChI=1S/C7H12O2S/c1-9-7(8)6-2-4-10-5-3-6/h6H,2-5H2,1H3
• InChIKey: OCBOIQWPCVXVKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl thiane-4-carboxylate
• IUPAC Traditional name: methyl thiane-4-carboxylate
• Synonyms: methyl tetrahydrothiopyran-4-carboxylate; methyl thiane-4-carboxylate

Database IDs

• CAS Number: 128094-82-6
• MDL Number: MFCD09879923
• PubChem SID: 162087951
• PubChem CID: 22985985

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2350283
• LogD (pH = 7.4): 1.2350283
• Log P: 1.2350283
• Molar Refractivity: 42.1411 cm^3
• Polarizability: 16.73439 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.864

Product Information

• Purity: 95%; 97%