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105-65-7 molecular structure
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(propan-2-yloxy)({[(propan-2-yloxy)carbonyl]disulfanyl})methanone

ChemBase ID: 109922
Molecular Formular: C8H14O4S2
Molecular Mass: 238.32436
Monoisotopic Mass: 238.03335093
SMILES and InChIs

SMILES:
CC(C)OC(=O)SSC(=O)OC(C)C
Canonical SMILES:
CC(OC(=O)SSC(=O)OC(C)C)C
InChI:
InChI=1S/C8H14O4S2/c1-5(2)11-7(9)13-14-8(10)12-6(3)4/h5-6H,1-4H3
InChIKey:
IUQQGPJFSGMDQU-UHFFFAOYSA-N

Cite this record

CBID:109922 http://www.chembase.cn/molecule-109922.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(propan-2-yloxy)({[(propan-2-yloxy)carbonyl]disulfanyl})methanone
IUPAC Traditional name
isopropoxy[(isopropoxycarbonyl)disulfanyl]methanone
Synonyms
DIISOPROPYLXANTHOGEN DISULFIDE
CAS Number
105-65-7
PubChem SID
162096329
PubChem CID
10214565

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05213035 external link Add to cart Please log in.
Data Source Data ID
PubChem 10214565 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.510523  LogD (pH = 7.4) 3.510523 
Log P 3.510523  Molar Refractivity 57.9008 cm3
Polarizability 23.335342 Å3 Polar Surface Area 52.6 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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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