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133665-84-6 molecular structure
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5-(3-hydroxyprop-1-yn-1-yl)thiophene-2-carbaldehyde

ChemBase ID: 306548
Molecular Formular: C8H6O2S
Molecular Mass: 166.19704
Monoisotopic Mass: 166.00885043
SMILES and InChIs

SMILES:
s1c(C#CCO)ccc1C=O
Canonical SMILES:
OCC#Cc1ccc(s1)C=O
InChI:
InChI=1S/C8H6O2S/c9-5-1-2-7-3-4-8(6-10)11-7/h3-4,6,9H,5H2
InChIKey:
AWPCDKMFYZIYDB-UHFFFAOYSA-N

Cite this record

CBID:306548 http://www.chembase.cn/molecule-306548.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(3-hydroxyprop-1-yn-1-yl)thiophene-2-carbaldehyde
IUPAC Traditional name
5-(3-hydroxyprop-1-yn-1-yl)thiophene-2-carbaldehyde
Synonyms
5-(3-hydroxyprop-1-yn-1-yl)thiophene-2-carbaldehyde
CAS Number
133665-84-6
MDL Number
MFCD08059722

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4375632  LogD (pH = 7.4) 1.4375631 
Log P 1.4375632  Molar Refractivity 41.7638 cm3
Polarizability 15.977115 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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