2-[(oxan-2-ylmethyl)sulfanyl]acetic acid

• ChemBase ID: 269196
• Molecular Formular: C8H14O3S
• Molecular Mass: 190.25996
• Monoisotopic Mass: 190.06636531
• SMILES: C(=O)(O)CSCC1OCCCC1
• Canonical SMILES: OC(=O)CSCC1CCCCO1
• InChI: InChI=1S/C8H14O3S/c9-8(10)6-12-5-7-3-1-2-4-11-7/h7H,1-6H2,(H,9,10)
• InChIKey: XTLOAIAZNBWRHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(oxan-2-ylmethyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(oxan-2-ylmethyl)sulfanyl]acetic acid
• Synonyms: 2-[(oxan-2-ylmethyl)sulfanyl]acetic acid

Database IDs

• MDL Number: MFCD11647279
• PubChem SID: 164325106
• PubChem CID: 43241353

CALCULATED PROPERTIES

• Acid pKa: 4.378571
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15768804
• LogD (pH = 7.4): -1.9107276
• Log P: 0.99370116
• Molar Refractivity: 48.1828 cm^3
• Polarizability: 19.053658 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.041

Product Information

• Purity: 95%