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16216-82-3 molecular structure
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3,4-bis[(methanesulfonylsulfanyl)methyl]-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-ol

ChemBase ID: 162349
Molecular Formular: C12H23NO5S4
Molecular Mass: 389.57472
Monoisotopic Mass: 389.04590684
SMILES and InChIs

SMILES:
C1(=C(C(N(C1(C)C)O)(C)C)CSS(=O)(=O)C)CSS(=O)(=O)C
Canonical SMILES:
ON1C(C)(C)C(=C(C1(C)C)CSS(=O)(=O)C)CSS(=O)(=O)C
InChI:
InChI=1S/C12H23NO5S4/c1-11(2)9(7-19-21(5,15)16)10(8-20-22(6,17)18)12(3,4)13(11)14/h14H,7-8H2,1-6H3
InChIKey:
IPKHEJLDAPALOH-UHFFFAOYSA-N

Cite this record

CBID:162349 http://www.chembase.cn/molecule-162349.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-bis[(methanesulfonylsulfanyl)methyl]-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-ol
IUPAC Traditional name
3,4-bis[(methanesulfonylsulfanyl)methyl]-2,2,5,5-tetramethylpyrrol-1-ol
Synonyms
Thio-methanesulfonic Acid S,S'-[(Methylimino)diethylene] Ester
Bis-(2-methanethiosulfonatoethyl)methylamine
CAS Number
16216-82-3
PubChem SID
162256484
PubChem CID
15472765

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B485910 external link Add to cart
PubChem 15472765 external link
Data Source Data ID Price
TRC
B485910 external link Add to cart Please log in.
Data Source Data ID
PubChem 15472765 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.758265  H Acceptors
H Donor LogD (pH = 5.5) -0.037336532 
LogD (pH = 7.4) -0.03733531  Log P -0.037335273 
Molar Refractivity 93.5378 cm3 Polarizability 38.71011 Å3
Polar Surface Area 91.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
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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

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