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2051-04-9 molecular structure
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3-methyl-1-[(3-methylbutyl)disulfanyl]butane

ChemBase ID: 109921
Molecular Formular: C10H22S2
Molecular Mass: 206.41168
Monoisotopic Mass: 206.1162927
SMILES and InChIs

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

Cite this record

CBID:109921 http://www.chembase.cn/molecule-109921.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-1-[(3-methylbutyl)disulfanyl]butane
IUPAC Traditional name
disulfide, bis(3-methylbutyl)
Synonyms
DIISOAMYL DISULFIDE
CAS Number
2051-04-9
PubChem SID
162095744
PubChem CID
74915

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05213034 external link Add to cart Please log in.
Data Source Data ID
PubChem 74915 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.5204434  LogD (pH = 7.4) 4.5204434 
Log P 4.5204434  Molar Refractivity 63.936 cm3
Polarizability 25.344402 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05213034 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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