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5-hydroxy-2,3,4,5-tetrahydro-1λ6-benzothiepine-1,1-dione
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ChemBase ID:
114618
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Molecular Formular:
C10H12O3S
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Molecular Mass:
212.26548
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Monoisotopic Mass:
212.05071524
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SMILES and InChIs
SMILES:
S1(=O)(=O)c2c(C(O)CCC1)cccc2
Canonical SMILES:
OC1CCCS(=O)(=O)c2c1cccc2
InChI:
InChI=1S/C10H12O3S/c11-9-5-3-7-14(12,13)10-6-2-1-4-8(9)10/h1-2,4,6,9,11H,3,5,7H2
InChIKey:
FSEYHWQLJZBUCB-UHFFFAOYSA-N
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Cite this record
CBID:114618 http://www.chembase.cn/molecule-114618.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-hydroxy-2,3,4,5-tetrahydro-1λ6-benzothiepine-1,1-dione
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IUPAC Traditional name
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5-hydroxy-2,3,4,5-tetrahydro-1λ6-benzothiepine-1,1-dione
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Synonyms
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1,1-Dioxo-2,3,4,5-tetrahydro-1H-116-benzo[b]thiepin-5-ol
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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
Acid pKa
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14.086648
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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0.6639584
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LogD (pH = 7.4)
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0.66395825
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Log P
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0.6639584
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Molar Refractivity
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54.0057 cm3
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Polarizability
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21.733381 Å3
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Polar Surface Area
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54.37 Å2
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Rotatable Bonds
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0
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Product Information
Bioassay(PubChem)
Partition Coefficient
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0.09
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Show
data source
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Purity
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95+%
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent