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109821-96-7 molecular structure
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5-hydroxy-2,3,4,5-tetrahydro-1λ6-benzothiepine-1,1-dione

ChemBase ID: 114618
Molecular Formular: C10H12O3S
Molecular Mass: 212.26548
Monoisotopic Mass: 212.05071524
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

Cite this record

CBID:114618 http://www.chembase.cn/molecule-114618.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-hydroxy-2,3,4,5-tetrahydro-1λ6-benzothiepine-1,1-dione
IUPAC Traditional name
5-hydroxy-2,3,4,5-tetrahydro-1λ6-benzothiepine-1,1-dione
Synonyms
1,1-Dioxo-2,3,4,5-tetrahydro-1H-116-benzo[b]thiepin-5-ol
CAS Number
109821-96-7
MDL Number
MFCD09283647
PubChem SID
162100628
PubChem CID
345959

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
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Data Source Data ID
PubChem 345959 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.086648  H Acceptors
H Donor LogD (pH = 5.5) 0.6639584 
LogD (pH = 7.4) 0.66395825  Log P 0.6639584 
Molar Refractivity 54.0057 cm3 Polarizability 21.733381 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
0.09 expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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