2-methyl-2-[(2-methylpropane-2-sulfinyl)sulfanyl]propane

• ChemBase ID: 293797
• Molecular Formular: C8H18OS2
• Molecular Mass: 194.35792
• Monoisotopic Mass: 194.0799072
• SMILES: CC([S@](=O)SC(C)(C)C)(C)C
• Canonical SMILES: O=[S@@](C(C)(C)C)SC(C)(C)C
• InChI: InChI=1S/C8H18OS2/c1-7(2,3)10-11(9)8(4,5)6/h1-6H3/t11-/m1/s1
• InChIKey: ZFKIFCIQBZYNIQ-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-[(2-methylpropane-2-sulfinyl)sulfanyl]propane
• IUPAC Traditional name: 2-methyl-2-{[(S)-2-methylpropane-2-sulfinyl]sulfanyl}propane; 2-methyl-2-{[(R)-2-methylpropane-2-sulfinyl]sulfanyl}propane
• Synonyms: (S)-S-tert-Butyl 2-methylpropane-2-sulfinothioate; (R)-S-tert-Butyl 2-methylpropane-2-sulfinothioate

Database IDs

• CAS Number: 67734-35-4; 60011-16-7
• MDL Number: MFCD09028107; MFCD08460193
• PubChem SID: 180679328
• PubChem CID: 10932336

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 2.3862
• LogD (pH = 7.4): 2.3862
• Log P: 2.3862
• Molar Refractivity: 53.9968 cm^3
• Polarizability: 22.179472 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1

PROPERTIES

Product Information

• Purity: 95+%