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353269-02-0 molecular structure
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methyl 4H,5H,6H-cyclopenta[b]thiophene-2-carboxylate

ChemBase ID: 43719
Molecular Formular: C9H10O2S
Molecular Mass: 182.2395
Monoisotopic Mass: 182.04015056
SMILES and InChIs

SMILES:
c1(sc2c(c1)CCC2)C(=O)OC
Canonical SMILES:
COC(=O)c1sc2c(c1)CCC2
InChI:
InChI=1S/C9H10O2S/c1-11-9(10)8-5-6-3-2-4-7(6)12-8/h5H,2-4H2,1H3
InChIKey:
MFMSWHJIFIRYNO-UHFFFAOYSA-N

Cite this record

CBID:43719 http://www.chembase.cn/molecule-43719.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4H,5H,6H-cyclopenta[b]thiophene-2-carboxylate
IUPAC Traditional name
methyl 4H,5H,6H-cyclopenta[b]thiophene-2-carboxylate
Synonyms
Methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CAS Number
353269-02-0
MDL Number
MFCD01927210
PubChem SID
162048482
PubChem CID
5061470

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5061470 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0297291  LogD (pH = 7.4) 3.0297291 
Log P 3.0297291  Molar Refractivity 47.7925 cm3
Polarizability 18.089373 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
60 - 62 °C expand Show data source
60-62°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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