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94668-55-0 molecular structure
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(1S,5R,7R)-4-(but-2-enoyl)-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-3,3-dione

ChemBase ID: 144753
Molecular Formular: C14H21NO3S
Molecular Mass: 283.38644
Monoisotopic Mass: 283.12421454
SMILES and InChIs

SMILES:
C/C=C/C(=O)N1[C@@H]2C[C@H]3CC[C@@]2(C3(C)C)CS1(=O)=O
Canonical SMILES:
C/C=C/C(=O)N1[C@@H]2C[C@@H]3C([C@@]2(CS1(=O)=O)CC3)(C)C
InChI:
InChI=1S/C14H21NO3S/c1-4-5-12(16)15-11-8-10-6-7-14(11,13(10,2)3)9-19(15,17)18/h4-5,10-11H,6-9H2,1-3H3/t10-,11-,14-/m1/s1
InChIKey:
BKPQKSSKLBTRJO-JTNHKYCSSA-N

Cite this record

CBID:144753 http://www.chembase.cn/molecule-144753.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,5R,7R)-4-(but-2-enoyl)-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-3,3-dione
IUPAC Traditional name
(1S,5R,7R)-4-(but-2-enoyl)-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-3,3-dione
Synonyms
(2E)-1-[(3aS,6R,7aR)-Tetrahydro-8,8-dimethyl-2,2-dioxido-3H-3a,6-methano-2,1-benzisothiazol-1(4H)-yl]-2-buten-1-one
(N-Crotonyl)-(2R)-bornane-10,2-sultam
(R)-(-)-(2-Butenoyl)-2,10-camphorsultam
(2E)-1-[(3aS,6R,7aR)-四氢-8,8-二甲基-2,2-二环氧-3H-3a,6-亚甲基-2,1-苯并异噻唑-1(4H)-基]-2-丁烯-1-酮
(N-巴豆酰)-(2R)-莰烷-10,2-磺内酰胺
(R)-(-)-(2-丁烯酰)-2,10-樟脑磺内酰胺
CAS Number
94668-55-0
MDL Number
MFCD00269664
PubChem SID
24878063
162238965
PubChem CID
10934940

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
534978 external link Add to cart Please log in.
Data Source Data ID
PubChem 10934940 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7179929  LogD (pH = 7.4) 1.7179929 
Log P 1.7179929  Molar Refractivity 73.5409 cm3
Polarizability 29.497643 Å3 Polar Surface Area 54.45 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
180-184 °C(lit.) expand Show data source
Optical Rotation
[α]24/D -100°, c = 1 in ethanol expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C14H21NSO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 534978 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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