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201017-90-5 molecular structure
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2-(methylsulfanyl)-1,3-oxazole

ChemBase ID: 71089
Molecular Formular: C4H5NOS
Molecular Mass: 115.1536
Monoisotopic Mass: 115.00918479
SMILES and InChIs

SMILES:
o1c(ncc1)SC
Canonical SMILES:
CSc1ncco1
InChI:
InChI=1S/C4H5NOS/c1-7-4-5-2-3-6-4/h2-3H,1H3
InChIKey:
XVLXLLHKDRNMGK-UHFFFAOYSA-N

Cite this record

CBID:71089 http://www.chembase.cn/molecule-71089.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(methylsulfanyl)-1,3-oxazole
IUPAC Traditional name
2-(methylsulfanyl)-1,3-oxazole
Synonyms
2-(Methylthio)oxazole
CAS Number
201017-90-5
MDL Number
MFCD18909307
PubChem SID
162036794
PubChem CID
10931412

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
076671 external link Add to cart Please log in.
Data Source Data ID
PubChem 10931412 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2276039  LogD (pH = 7.4) 1.2276044 
Log P 1.2276044  Molar Refractivity 28.9996 cm3
Polarizability 11.252826 Å3 Polar Surface Area 26.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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