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54576-32-8 molecular structure
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1,4-bis(ethylsulfanyl)butane

ChemBase ID: 107862
Molecular Formular: C8H18S2
Molecular Mass: 178.35852
Monoisotopic Mass: 178.08499258
SMILES and InChIs

SMILES:
CCSCCCCSCC
Canonical SMILES:
CCSCCCCSCC
InChI:
InChI=1S/C8H18S2/c1-3-9-7-5-6-8-10-4-2/h3-8H2,1-2H3
InChIKey:
VWVDTVNQHHSYBD-UHFFFAOYSA-N

Cite this record

CBID:107862 http://www.chembase.cn/molecule-107862.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-bis(ethylsulfanyl)butane
IUPAC Traditional name
1,4-bis(ethylsulfanyl)butane
Synonyms
3,8-DITHIADECANE
CAS Number
54576-32-8
PubChem SID
162094366
PubChem CID
294545

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05205258 external link Add to cart Please log in.
Data Source Data ID
PubChem 294545 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1514604  LogD (pH = 7.4) 3.1514604 
Log P 3.1514604  Molar Refractivity 55.0184 cm3
Polarizability 21.60707 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 - 05205258 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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