Home > Compound List > Compound details
164256319 molecular structure
click picture or here to close

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-chromene-4-thione

ChemBase ID: 200409
Molecular Formular: C17H12O3S
Molecular Mass: 296.34038
Monoisotopic Mass: 296.05071524
SMILES and InChIs

SMILES:
c1(c(=S)c2c(oc1)cccc2)c1cc2c(OCCO2)cc1
Canonical SMILES:
S=c1c(coc2c1cccc2)c1ccc2c(c1)OCCO2
InChI:
InChI=1S/C17H12O3S/c21-17-12-3-1-2-4-14(12)20-10-13(17)11-5-6-15-16(9-11)19-8-7-18-15/h1-6,9-10H,7-8H2
InChIKey:
XRHUEZYVYKZVQB-UHFFFAOYSA-N

Cite this record

CBID:200409 http://www.chembase.cn/molecule-200409.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-chromene-4-thione
IUPAC Traditional name
3-(2,3-dihydro-1,4-benzodioxin-6-yl)chromene-4-thione
PubChem SID
164256319
PubChem CID
908490

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 908490 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7405705  LogD (pH = 7.4) 3.7405705 
Log P 3.7405705  Molar Refractivity 84.6885 cm3
Polarizability 32.958706 Å3 Polar Surface Area 27.69 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Rare Derivatives of Natural Compounds 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