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861965-63-1 molecular structure
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bis(3-amino-1λ4-thiophen-1-yl) oxalate

ChemBase ID: 815594
Molecular Formular: C10H10N2O4S2
Molecular Mass: 286.3274
Monoisotopic Mass: 286.00819881
SMILES and InChIs

SMILES:
O(C(=O)C(=O)O[S]1C=C(C=C1)N)[S]1C=C(C=C1)N
Canonical SMILES:
NC1=C[S](C=C1)OC(=O)C(=O)O[S]1C=CC(=C1)N
InChI:
InChI=1S/C10H10N2O4S2/c11-7-1-3-17(5-7)15-9(13)10(14)16-18-4-2-8(12)6-18/h1-6H,11-12H2
InChIKey:
HTHHHVCDJHGNAA-UHFFFAOYSA-N

Cite this record

CBID:815594 http://www.chembase.cn/molecule-815594.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(3-amino-1λ4-thiophen-1-yl) oxalate
IUPAC Traditional name
bis(3-amino-1H-1λ4-thiophen-1-yl) oxalate
Synonyms
thiophen-3-amine oxalate
CAS Number
861965-63-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37939 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37939 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.6229724  LogD (pH = 7.4) -0.54326504 
Log P -0.5422  Molar Refractivity 71.4094 cm3
Polarizability 28.166666 Å3 Polar Surface Area 104.64 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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