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915921-21-0 molecular structure
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5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophene-2-carbaldehyde

ChemBase ID: 306781
Molecular Formular: C10H10O2S
Molecular Mass: 194.2502
Monoisotopic Mass: 194.04015056
SMILES and InChIs

SMILES:
C(#CC(O)(C)C)c1sc(cc1)C=O
Canonical SMILES:
O=Cc1ccc(s1)C#CC(O)(C)C
InChI:
InChI=1S/C10H10O2S/c1-10(2,12)6-5-8-3-4-9(7-11)13-8/h3-4,7,12H,1-2H3
InChIKey:
LAUBYRRXWVCNIG-UHFFFAOYSA-N

Cite this record

CBID:306781 http://www.chembase.cn/molecule-306781.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophene-2-carbaldehyde
IUPAC Traditional name
5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophene-2-carbaldehyde
Synonyms
5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophene-2-carbaldehyde
CAS Number
915921-21-0
MDL Number
MFCD08059762

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1347148  LogD (pH = 7.4) 2.1347146 
Log P 2.1347148  Molar Refractivity 50.8208 cm3
Polarizability 19.638176 Å3 Polar Surface Area 37.3 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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