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107869-45-4 molecular structure
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10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]dec-4-ene-3,3-dione

ChemBase ID: 163566
Molecular Formular: C10H15NO2S
Molecular Mass: 213.2966
Monoisotopic Mass: 213.08234973
SMILES and InChIs

SMILES:
C12=NS(=O)(=O)CC31CCC(C2)C3(C)C
Canonical SMILES:
O=S1(=O)N=C2C3(C1)CCC(C2)C3(C)C
InChI:
InChI=1S/C10H15NO2S/c1-9(2)7-3-4-10(9)6-14(12,13)11-8(10)5-7/h7H,3-6H2,1-2H3
InChIKey:
ZAHOEBNYVSWBBW-UHFFFAOYSA-N

Cite this record

CBID:163566 http://www.chembase.cn/molecule-163566.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]dec-4-ene-3,3-dione
IUPAC Traditional name
10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]dec-4-ene-3,3-dione
Synonyms
(3aR,6S)-4,5,6,7-Tetrahydro-8,8-dimethyl-3H-3a,6-methano-2,1-benzisothiazole 2,2-Dioxide
(1R)-(+)-(10-Camphorsulfonyl)imine
(3aS,6R)-4,5,6,7-Tetrahydro-8,8-dimethyl-3H-3a,6-methano-2,1-benzisothiazole 2,2-Dioxide
(1S)-(-)-(10-Camphorsulfonyl)imine
(1S)-(-)-Camphorsulfonylimine
(1S)-(-)-樟脑内磺酰亚胺
CAS Number
107869-45-4
60886-80-8
MDL Number
MFCD00064576
Beilstein Number
85296
PubChem SID
162257701
PubChem CID
362687

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 362687 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.98712236  LogD (pH = 7.4) 0.98718524 
Log P 0.987186  Molar Refractivity 53.1532 cm3
Polarizability 21.891245 Å3 Polar Surface Area 46.5 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Dichloromethane expand Show data source
Hot Methanol expand Show data source
Apperance
White Cyrstalline Solid expand Show data source
Melting Point
226-228°C expand Show data source
233-235°C expand Show data source
236-238°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C175080 external link
A useful synthetic intermediate. Used for asymmetric hydroxylation.
Toronto Research Chemicals - C175085 external link
A useful synthetic intermediate. Used for asymmetric hydroxylation.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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