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22131-92-6 molecular structure
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thietan-3-one

ChemBase ID: 65251
Molecular Formular: C3H4OS
Molecular Mass: 88.12826
Monoisotopic Mass: 87.99828575
SMILES and InChIs

SMILES:
C1(=O)CSC1
Canonical SMILES:
O=C1CSC1
InChI:
InChI=1S/C3H4OS/c4-3-1-5-2-3/h1-2H2
InChIKey:
DQOHDRDDPZNSQI-UHFFFAOYSA-N

Cite this record

CBID:65251 http://www.chembase.cn/molecule-65251.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
thietan-3-one
IUPAC Traditional name
thietan-3-one
Synonyms
Thietan-3-one
CAS Number
22131-92-6
MDL Number
MFCD11848696
PubChem SID
162030990
PubChem CID
12300315

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.93482  H Acceptors
H Donor LogD (pH = 5.5) 0.10984957 
LogD (pH = 7.4) 0.10984957  Log P 0.10984957 
Molar Refractivity 22.2635 cm3 Polarizability 8.683263 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.189 expand Show data source
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
95+% expand Show data source
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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