tert-butyl 3-sulfanyl-2-(sulfanylmethyl)propanoate

• ChemBase ID: 281327
• Molecular Formular: C8H16O2S2
• Molecular Mass: 208.34144
• Monoisotopic Mass: 208.05917175
• SMILES: C(=O)(C(CS)CS)OC(C)(C)C
• Canonical SMILES: SCC(C(=O)OC(C)(C)C)CS
• InChI: InChI=1S/C8H16O2S2/c1-8(2,3)10-7(9)6(4-11)5-12/h6,11-12H,4-5H2,1-3H3
• InChIKey: OPRBFIYSXNWLHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-sulfanyl-2-(sulfanylmethyl)propanoate
• IUPAC Traditional name: tert-butyl 3-sulfanyl-2-(sulfanylmethyl)propanoate
• Synonyms: tert-butyl 3-sulfanyl-2-(sulfanylmethyl)propanoate

Database IDs

• MDL Number: MFCD20441614
• PubChem SID: 180666858
• PubChem CID: 54595404

CALCULATED PROPERTIES

• Acid pKa: 9.775067
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.1612053
• LogD (pH = 7.4): 2.1595292
• Log P: 2.1612265
• Molar Refractivity: 56.0264 cm^3
• Polarizability: 22.347227 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.977

Product Information

• Purity: 95%