Home > Compound List > Compound details
53454-43-6 molecular structure
click picture or here to close

2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one

ChemBase ID: 115165
Molecular Formular: C9H9NOS
Molecular Mass: 179.23886
Monoisotopic Mass: 179.04048491
SMILES and InChIs

SMILES:
N1C(=O)CCSc2c1cccc2
Canonical SMILES:
O=C1CCSc2c(N1)cccc2
InChI:
InChI=1S/C9H9NOS/c11-9-5-6-12-8-4-2-1-3-7(8)10-9/h1-4H,5-6H2,(H,10,11)
InChIKey:
VNUDPFLTWOKTKQ-UHFFFAOYSA-N

Cite this record

CBID:115165 http://www.chembase.cn/molecule-115165.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
IUPAC Traditional name
3,5-dihydro-2H-1,5-benzothiazepin-4-one
Synonyms
2,3-dihydro-1,5-benzothiazepin-4(5H)-one
2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
CAS Number
53454-43-6
MDL Number
MFCD00030759
PubChem SID
162099920
PubChem CID
96471

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 96471 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.1091385  H Acceptors
H Donor LogD (pH = 5.5) 1.673737 
LogD (pH = 7.4) 1.6737363  Log P 1.6737372 
Molar Refractivity 51.8694 cm3 Polarizability 19.364508 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
209 - 211°C expand Show data source
Partition Coefficient
1.397 expand Show data source
Hydrophobicity(logP)
1.636 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle