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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
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ChemBase ID:
144753
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Molecular Formular:
C14H21NO3S
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Molecular Mass:
283.38644
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Monoisotopic Mass:
283.12421454
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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
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Cite this record
CBID:144753 http://www.chembase.cn/molecule-144753.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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(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
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(N-Crotonyl)-(2R)-bornane-10,2-sultam
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(R)-(-)-(2-Butenoyl)-2,10-camphorsultam
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(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
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(N-巴豆酰)-(2R)-莰烷-10,2-磺内酰胺
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(R)-(-)-(2-丁烯酰)-2,10-樟脑磺内酰胺
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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1.7179929
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LogD (pH = 7.4)
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1.7179929
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Log P
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1.7179929
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Molar Refractivity
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73.5409 cm3
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Polarizability
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29.497643 Å3
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Polar Surface Area
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54.45 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent