Home > Compound List > Compound details
915921-00-5 molecular structure
click picture or here to close

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoic acid

ChemBase ID: 277345
Molecular Formular: C11H12O4S
Molecular Mass: 240.27558
Monoisotopic Mass: 240.04562986
SMILES and InChIs

SMILES:
c12cc(SCCC(=O)O)ccc1OCCO2
Canonical SMILES:
OC(=O)CCSc1ccc2c(c1)OCCO2
InChI:
InChI=1S/C11H12O4S/c12-11(13)3-6-16-8-1-2-9-10(7-8)15-5-4-14-9/h1-2,7H,3-6H2,(H,12,13)
InChIKey:
LMJJCUHBJIXUHM-UHFFFAOYSA-N

Cite this record

CBID:277345 http://www.chembase.cn/molecule-277345.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-ylsulfanyl)propanoic acid
IUPAC Traditional name
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoic acid
Synonyms
3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)propanoic acid
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoic acid
CAS Number
915921-00-5
MDL Number
MFCD08691814
PubChem SID
164333255
PubChem CID
28065477

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 28065477 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5976574  H Acceptors
H Donor LogD (pH = 5.5) -0.17180386 
LogD (pH = 7.4) -1.618042  Log P 1.7258135 
Molar Refractivity 60.6075 cm3 Polarizability 23.762985 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
87 - 89°C expand Show data source
Hydrophobicity(logP)
2.151 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