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147031-85-4 molecular structure
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2,3-dihydro-1,4-benzodioxine-2-carbothioamide

ChemBase ID: 82782
Molecular Formular: C9H9NO2S
Molecular Mass: 195.23826
Monoisotopic Mass: 195.03539953
SMILES and InChIs

SMILES:
O1C(C(=S)N)COc2ccccc12
Canonical SMILES:
NC(=S)C1COc2c(O1)cccc2
InChI:
InChI=1S/C9H9NO2S/c10-9(13)8-5-11-6-3-1-2-4-7(6)12-8/h1-4,8H,5H2,(H2,10,13)
InChIKey:
ZOHVHNZPAGHKKO-UHFFFAOYSA-N

Cite this record

CBID:82782 http://www.chembase.cn/molecule-82782.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dihydro-1,4-benzodioxine-2-carbothioamide
IUPAC Traditional name
2,3-dihydro-1,4-benzodioxine-2-carbothioamide
Synonyms
2,3-Dihydro-1,4-benzodioxin-2-carbothioamide
1,4-Benzodioxane-2-thiocarboxamide
2,3-dihydro-1,4-benzodioxine-2-carbothioamide
1,4-苯并二氧六环-2-硫代甲酰胺
CAS Number
147031-85-4
EC Number
None
MDL Number
MFCD00084889
PubChem SID
162069901
PubChem CID
2779081

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2779081 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.431793  H Acceptors
H Donor LogD (pH = 5.5) 1.2592494 
LogD (pH = 7.4) 1.2596047  Log P 1.2592449 
Molar Refractivity 52.6584 cm3 Polarizability 21.047247 Å3
Polar Surface Area 44.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
172-176°C expand Show data source
European Hazard Symbols
X expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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