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26475-66-1 molecular structure
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4-benzyl-1λ6,4-thiomorpholine-1,1-dione

ChemBase ID: 25045
Molecular Formular: C11H15NO2S
Molecular Mass: 225.3073
Monoisotopic Mass: 225.08234973
SMILES and InChIs

SMILES:
S1(=O)(=O)CCN(CC1)Cc1ccccc1
Canonical SMILES:
O=S1(=O)CCN(CC1)Cc1ccccc1
InChI:
InChI=1S/C11H15NO2S/c13-15(14)8-6-12(7-9-15)10-11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKey:
KFAMTQFKYUXQKV-UHFFFAOYSA-N

Cite this record

CBID:25045 http://www.chembase.cn/molecule-25045.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-benzyl-1λ6,4-thiomorpholine-1,1-dione
4-benzyl-1$l^{6},4-thiomorpholine-1,1-dione
IUPAC Traditional name
4-benzyl-1λ6,4-thiomorpholine-1,1-dione
4-benzyl-1$l^{6},4-thiomorpholine-1,1-dione
Synonyms
4-Benzylthiomorpholine 1,1-dioxide
4-benzyl-1lambda~6~,4-thiazinane-1,1-dione
CAS Number
26475-66-1
MDL Number
MFCD00084894
PubChem SID
160988352
PubChem CID
318454

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 318454 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.57158816  LogD (pH = 7.4) 0.5749563 
Log P 0.5749994  Molar Refractivity 60.2025 cm3
Polarizability 24.50254 Å3 Polar Surface Area 37.38 Å2
Rotatable Bonds Lipinski's Rule of Five true 

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
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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