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3347-22-6 molecular structure
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5,10-dioxo-2H,3H,5H,5aH,6H,7H,8H,9H,9aH,10H-naphtho[2,3-b][1,4]dithiine-2,3-dicarbonitrile

ChemBase ID: 158299
Molecular Formular: C14H12N2O2S2
Molecular Mass: 304.38728
Monoisotopic Mass: 304.03401963
SMILES and InChIs

SMILES:
C1CCC2C(C1)C(=O)C1=C(C2=O)SC(C(S1)C#N)C#N
Canonical SMILES:
N#CC1SC2=C(SC1C#N)C(=O)C1C(C2=O)CCCC1
InChI:
InChI=1S/C14H12N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h7-10H,1-4H2
InChIKey:
GQCVEHRMAKGNMH-UHFFFAOYSA-N

Cite this record

CBID:158299 http://www.chembase.cn/molecule-158299.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,10-dioxo-2H,3H,5H,5aH,6H,7H,8H,9H,9aH,10H-naphtho[2,3-b][1,4]dithiine-2,3-dicarbonitrile
IUPAC Traditional name
5,10-dioxo-2H,3H,5aH,6H,7H,8H,9H,9aH-naphtho[2,3-b][1,4]dithiine-2,3-dicarbonitrile
Synonyms
Dithianon
二噻农
CAS Number
3347-22-6
EC Number
222-098-6
MDL Number
MFCD00055492
Beilstein Number
1325563
PubChem SID
24868943
162252435
PubChem CID
71312639

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
45462 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312639 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.973688  H Acceptors
H Donor LogD (pH = 5.5) 1.6432451 
LogD (pH = 7.4) 1.6432451  Log P 1.6432451 
Molar Refractivity 79.943 cm3 Polarizability 30.146736 Å3
Polar Surface Area 81.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
QL0700000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-50/53 expand Show data source
Safety Statements
24-60-61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H410 expand Show data source
GHS Precautionary statements
P273-P501 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C14H4N2O2S2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 45462 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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