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13673-62-6 molecular structure
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2-(methylsulfanyl)-1,3-benzoxazole

ChemBase ID: 294300
Molecular Formular: C8H7NOS
Molecular Mass: 165.21228
Monoisotopic Mass: 165.02483485
SMILES and InChIs

SMILES:
CSc1nc2ccccc2o1
Canonical SMILES:
CSc1nc2c(o1)cccc2
InChI:
InChI=1S/C8H7NOS/c1-11-8-9-6-4-2-3-5-7(6)10-8/h2-5H,1H3
InChIKey:
CBXAWZGFEDZKFR-UHFFFAOYSA-N

Cite this record

CBID:294300 http://www.chembase.cn/molecule-294300.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(methylsulfanyl)-1,3-benzoxazole
IUPAC Traditional name
2-(methylsulfanyl)-1,3-benzoxazole
Synonyms
2-(Methylthio)benzo[d]oxazole
CAS Number
13673-62-6
MDL Number
MFCD00160027
PubChem SID
180679831
PubChem CID
4178773

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD77392 Please log in.
Data Source Data ID
PubChem 4178773 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 44.9553 cm3 Polarizability 18.757406 Å3
Polar Surface Area 26.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 2.6323323 
LogD (pH = 7.4) 2.6323326  Log P 2.6323326 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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