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157890-50-1 molecular structure
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(5-methylthiophen-2-yl)methyl benzoate

ChemBase ID: 148018
Molecular Formular: C13H12O2S
Molecular Mass: 232.29818
Monoisotopic Mass: 232.05580062
SMILES and InChIs

SMILES:
Cc1ccc(s1)COC(=O)c1ccccc1
Canonical SMILES:
Cc1ccc(s1)COC(=O)c1ccccc1
InChI:
InChI=1S/C13H12O2S/c1-10-7-8-12(16-10)9-15-13(14)11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKey:
OYCPSLZIFRQTQO-UHFFFAOYSA-N

Cite this record

CBID:148018 http://www.chembase.cn/molecule-148018.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-methylthiophen-2-yl)methyl benzoate
IUPAC Traditional name
(5-methylthiophen-2-yl)methyl benzoate
Synonyms
5-Methyl-2-thienylmethyl benzoate
5-甲基-2-噻吩基甲基苯甲酸酯
CAS Number
157890-50-1
MDL Number
MFCD00075114
PubChem SID
162242198
PubChem CID
3626835

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
337900 external link Add to cart Please log in.
Data Source Data ID
PubChem 3626835 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.2599382  LogD (pH = 7.4) 4.2599382 
Log P 4.2599382  Molar Refractivity 64.6421 cm3
Polarizability 24.750826 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Purity
90% expand Show data source
Grade
technical grade expand Show data source
Empirical Formula (Hill Notation)
C13H12O2S expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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