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859851-01-7 molecular structure
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2H,3H-thieno[3,4-b][1,4]dioxin-5-ylmethanol

ChemBase ID: 93020
Molecular Formular: C7H8O3S
Molecular Mass: 172.20162
Monoisotopic Mass: 172.01941512
SMILES and InChIs

SMILES:
O1c2csc(c2OCC1)CO
Canonical SMILES:
OCc1scc2c1OCCO2
InChI:
InChI=1S/C7H8O3S/c8-3-6-7-5(4-11-6)9-1-2-10-7/h4,8H,1-3H2
InChIKey:
LRWVQOFWMRDMHM-UHFFFAOYSA-N

Cite this record

CBID:93020 http://www.chembase.cn/molecule-93020.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2H,3H-thieno[3,4-b][1,4]dioxin-5-ylmethanol
IUPAC Traditional name
2H,3H-thieno[3,4-b][1,4]dioxin-5-ylmethanol
Synonyms
2,3-Dihydrothieno[3,4-b][1,4]dioxin-5-ylmethanol 97%
2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethanol
CAS Number
859851-01-7
MDL Number
MFCD08060539
PubChem SID
162079718
PubChem CID
7537657

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7537657 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.410437  H Acceptors
H Donor LogD (pH = 5.5) 0.63190997 
LogD (pH = 7.4) 0.6319099  Log P 0.63190997 
Molar Refractivity 40.7212 cm3 Polarizability 15.83885 Å3
Polar Surface Area 38.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
68-69°C expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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