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1677-27-6 molecular structure
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3H-1,2-benzodithiol-3-one

ChemBase ID: 151889
Molecular Formular: C7H4OS2
Molecular Mass: 168.23606
Monoisotopic Mass: 167.97035675
SMILES and InChIs

SMILES:
c1ccc2c(c1)c(=O)ss2
Canonical SMILES:
O=c1ssc2c1cccc2
InChI:
InChI=1S/C7H4OS2/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4H
InChIKey:
GZTYTTPPCAXUHB-UHFFFAOYSA-N

Cite this record

CBID:151889 http://www.chembase.cn/molecule-151889.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3H-1,2-benzodithiol-3-one
IUPAC Traditional name
1,2-benzodithiol-3-one
Synonyms
3H-1,2-Benzodithiol-3-one
3H-1,2-苯并二硫醇-3-酮
CAS Number
1677-27-6
EC Number
216-829-8
MDL Number
MFCD00134412
Beilstein Number
119513
PubChem SID
24863388
162246035
PubChem CID
72707

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 72707 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5303884  LogD (pH = 7.4) 2.5303884 
Log P 2.5303884  Molar Refractivity 44.002 cm3
Polarizability 17.66281 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
74-77 °C expand Show data source
74-77 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥97.0% (GC) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C7H4OS2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 375462 external link
Packaging
5 g in glass bottle
Sigma Aldrich - 12343 external link
Other Notes
Stable sulfur transfer reagent1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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