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5840-81-3 molecular structure
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1,3-oxazolidine-2-thione

ChemBase ID: 85398
Molecular Formular: C3H5NOS
Molecular Mass: 103.1429
Monoisotopic Mass: 103.00918479
SMILES and InChIs

SMILES:
N1C(=S)OCC1
Canonical SMILES:
S=C1NCCO1
InChI:
InChI=1S/C3H5NOS/c6-3-4-1-2-5-3/h1-2H2,(H,4,6)
InChIKey:
UMURLIQHQSKULR-UHFFFAOYSA-N

Cite this record

CBID:85398 http://www.chembase.cn/molecule-85398.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-oxazolidine-2-thione
IUPAC Traditional name
1,3-oxazolidine-2-thione
Synonyms
1,3-oxazolane-2-thione
1,3-oxazolidine-2-thione
CAS Number
5840-81-3
MDL Number
MFCD00125763
PubChem SID
162072514
PubChem CID
2733223

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2733223 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.808751  H Acceptors
H Donor LogD (pH = 5.5) 0.53083456 
LogD (pH = 7.4) 0.5163291  Log P 0.5310235 
Molar Refractivity 27.0081 cm3 Polarizability 10.808395 Å3
Polar Surface Area 21.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
95 - 97°C expand Show data source
Hydrophobicity(logP)
0.128 expand Show data source
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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