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40925-65-3 molecular structure
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6-methoxy-2,3-dihydro-1,3-benzothiazol-2-one

ChemBase ID: 66963
Molecular Formular: C8H7NO2S
Molecular Mass: 181.21168
Monoisotopic Mass: 181.01974947
SMILES and InChIs

SMILES:
s1c(=O)[nH]c2c1cc(cc2)OC
Canonical SMILES:
COc1ccc2c(c1)sc(=O)[nH]2
InChI:
InChI=1S/C8H7NO2S/c1-11-5-2-3-6-7(4-5)12-8(10)9-6/h2-4H,1H3,(H,9,10)
InChIKey:
NMPYQLRSABFZAG-UHFFFAOYSA-N

Cite this record

CBID:66963 http://www.chembase.cn/molecule-66963.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methoxy-2,3-dihydro-1,3-benzothiazol-2-one
IUPAC Traditional name
6-methoxy-3H-1,3-benzothiazol-2-one
Synonyms
6-Methoxy-2(3H)-benzothiazolone
CAS Number
40925-65-3
MDL Number
MFCD09743851
PubChem SID
162032699
PubChem CID
13745706

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8318428  LogD (pH = 7.4) 1.8318118 
Log P 1.8318431  Molar Refractivity 49.1707 cm3
Polarizability 18.239992 Å3 Polar Surface Area 38.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 11.519182 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
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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