3-methyl-1-[(3-methylbutyl)disulfanyl]butane

• ChemBase ID: 109921
• Molecular Formular: C10H22S2
• Molecular Mass: 206.41168
• Monoisotopic Mass: 206.1162927
• SMILES: CC(C)CCSSCCC(C)C
• Canonical SMILES: CC(CCSSCCC(C)C)C
• InChI: InChI=1S/C10H22S2/c1-9(2)5-7-11-12-8-6-10(3)4/h9-10H,5-8H2,1-4H3
• InChIKey: MPYGLNNTOXLWOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[(3-methylbutyl)disulfanyl]butane
• IUPAC Traditional name: disulfide, bis(3-methylbutyl)
• Synonyms: DIISOAMYL DISULFIDE

Database IDs

• CAS Number: 2051-04-9
• PubChem SID: 162095744
• PubChem CID: 74915

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5204434
• LogD (pH = 7.4): 4.5204434
• Log P: 4.5204434
• Molar Refractivity: 63.936 cm^3
• Polarizability: 25.344402 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05213034

MP Biomedicals Rare Chemical collection