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622-20-8 molecular structure
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{[2-(phenylsulfanyl)ethyl]sulfanyl}benzene

ChemBase ID: 109893
Molecular Formular: C14H14S2
Molecular Mass: 246.39096
Monoisotopic Mass: 246.05369245
SMILES and InChIs

SMILES:
C(CSc1ccccc1)Sc1ccccc1
Canonical SMILES:
C(Sc1ccccc1)CSc1ccccc1
InChI:
InChI=1S/C14H14S2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKey:
MHCVYAFXPIMYRD-UHFFFAOYSA-N

Cite this record

CBID:109893 http://www.chembase.cn/molecule-109893.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[2-(phenylsulfanyl)ethyl]sulfanyl}benzene
IUPAC Traditional name
{[2-(phenylsulfanyl)ethyl]sulfanyl}benzene
Synonyms
1,2-bis(PHENYLTHIO)ETHANE
1,2-Bis(phenylthio)ethane
1,2-联苯硫基乙烷
CAS Number
622-20-8
EC Number
210-723-5
MDL Number
MFCD00014085
Beilstein Number
1877719
PubChem SID
162096325
PubChem CID
69317

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 69317 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.51203  LogD (pH = 7.4) 4.51203 
Log P 4.51203  Molar Refractivity 76.0712 cm3
Polarizability 29.765776 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
68-70°C expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
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Purity
98+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05212915 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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