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85716-85-4 molecular structure
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ethyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate

ChemBase ID: 229087
Molecular Formular: C10H11NO2S2
Molecular Mass: 241.32984
Monoisotopic Mass: 241.0231206
SMILES and InChIs

SMILES:
c1(c(c(c(s1)C)C)C(=O)OCC)N=C=S
Canonical SMILES:
CCOC(=O)c1c(N=C=S)sc(c1C)C
InChI:
InChI=1S/C10H11NO2S2/c1-4-13-10(12)8-6(2)7(3)15-9(8)11-5-14/h4H2,1-3H3
InChIKey:
ONDWCCQQWAIQRH-UHFFFAOYSA-N

Cite this record

CBID:229087 http://www.chembase.cn/molecule-229087.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate
IUPAC Traditional name
ethyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate
Synonyms
ethyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate
CAS Number
85716-85-4
MDL Number
MFCD04969625
PubChem SID
164284997
PubChem CID
3419522

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-01271 external link Add to cart Please log in.
Data Source Data ID
PubChem 3419522 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.4610763  LogD (pH = 7.4) 4.4610763 
Log P 4.4610763  Molar Refractivity 66.258 cm3
Polarizability 24.512566 Å3 Polar Surface Area 38.66 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
67 - 69°C expand Show data source
Hydrophobicity(logP)
4.804 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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