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1217678-56-2 molecular structure
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2-sulfanyl-N'-(2-sulfanylbenzoyl)benzohydrazide

ChemBase ID: 162343
Molecular Formular: C14H12N2O2S2
Molecular Mass: 304.38728
Monoisotopic Mass: 304.03401963
SMILES and InChIs

SMILES:
c1cccc(c1C(=O)NNC(=O)c1c(cccc1)S)S
Canonical SMILES:
O=C(c1ccccc1S)NNC(=O)c1ccccc1S
InChI:
InChI=1S/C14H12N2O2S2/c17-13(9-5-1-3-7-11(9)19)15-16-14(18)10-6-2-4-8-12(10)20/h1-8,19-20H,(H,15,17)(H,16,18)
InChIKey:
BCDWFVITTFIUNV-UHFFFAOYSA-N

Cite this record

CBID:162343 http://www.chembase.cn/molecule-162343.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-sulfanyl-N'-(2-sulfanylbenzoyl)benzohydrazide
IUPAC Traditional name
2-sulfanyl-N'-(2-sulfanylbenzoyl)benzohydrazide
Synonyms
BMC-Disulfide
(8aR,12aR)-rel-Octahydro-4,5,1,8-benzodithiadiazecine-2,7(3H,6H)-dione
rac-trans-1,2-Bis(2-mercaptoacetamido)cyclohexane Disulfide
CAS Number
1217678-56-2
PubChem SID
162256478
PubChem CID
397256

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B481460 external link Add to cart
PubChem 397256 external link
Data Source Data ID Price
TRC
B481460 external link Add to cart Please log in.
Data Source Data ID
PubChem 397256 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.414648  H Acceptors
H Donor LogD (pH = 5.5) 1.9115478 
LogD (pH = 7.4) -0.04978886  Log P 2.2750256 
Molar Refractivity 84.6924 cm3 Polarizability 31.680426 Å3
Polar Surface Area 58.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Ethyl Acetate expand Show data source
Melting Point
245-250°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B481460 external link
A useful synthetic intermediate.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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