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10215-25-5 molecular structure
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3,6-diamino-9H-10λ6-thioxanthene-10,10-dione

ChemBase ID: 178593
Molecular Formular: C13H12N2O2S
Molecular Mass: 260.31158
Monoisotopic Mass: 260.06194863
SMILES and InChIs

SMILES:
c1c(cc2c(c1)Cc1c(S2(=O)=O)cc(cc1)N)N
Canonical SMILES:
Nc1ccc2c(c1)S(=O)(=O)c1c(C2)ccc(c1)N
InChI:
InChI=1S/C13H12N2O2S/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)18(16,17)12(8)6-10/h1-4,6-7H,5,14-15H2
InChIKey:
UPVRZVIJGVFROW-UHFFFAOYSA-N

Cite this record

CBID:178593 http://www.chembase.cn/molecule-178593.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,6-diamino-9H-10λ6-thioxanthene-10,10-dione
IUPAC Traditional name
3,6-diamino-9H-10λ6-thioxanthene-10,10-dione
Synonyms
3,6-Diaminothioxanthene 10,10-Dioxide
3,6-Thioxanthenediamine-10,10-dioxide
CAS Number
10215-25-5
PubChem SID
164234503
PubChem CID
82456

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T385000 external link Add to cart
PubChem 82456 external link
Data Source Data ID Price
TRC
T385000 external link Add to cart Please log in.
Data Source Data ID
PubChem 82456 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3877138  LogD (pH = 7.4) 1.3887634 
Log P 1.3887768  Molar Refractivity 72.6702 cm3
Polarizability 27.698332 Å3 Polar Surface Area 86.18 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Ethyl Acetate expand Show data source
Apperance
Yellow-Green Crystals expand Show data source
Melting Point
217-220°C expand Show data source
Storage Warning
Store under Argon expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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