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500891-66-7 molecular structure
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1-(2,5-dimethylthiophen-3-yl)butan-1-one

ChemBase ID: 307219
Molecular Formular: C10H14OS
Molecular Mass: 182.28256
Monoisotopic Mass: 182.07653607
SMILES and InChIs

SMILES:
c1(c(sc(c1)C)C)C(=O)CCC
Canonical SMILES:
CCCC(=O)c1cc(sc1C)C
InChI:
InChI=1S/C10H14OS/c1-4-5-10(11)9-6-7(2)12-8(9)3/h6H,4-5H2,1-3H3
InChIKey:
MCYYNHOPHDOATQ-UHFFFAOYSA-N

Cite this record

CBID:307219 http://www.chembase.cn/molecule-307219.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,5-dimethylthiophen-3-yl)butan-1-one
IUPAC Traditional name
1-(2,5-dimethylthiophen-3-yl)butan-1-one
Synonyms
1-(2,5-dimethyl-3-thienyl)butan-1-one
CAS Number
500891-66-7
MDL Number
MFCD08059889

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 4012561 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7481613  LogD (pH = 7.4) 3.7481613 
Log P 3.7481613  Molar Refractivity 52.9071 cm3
Polarizability 19.930168 Å3 Polar Surface Area 17.07 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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