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851634-60-1 molecular structure
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4,5,6,7-tetrahydro-1-benzothiophene-3-carbaldehyde

ChemBase ID: 306466
Molecular Formular: C9H10OS
Molecular Mass: 166.2401
Monoisotopic Mass: 166.04523594
SMILES and InChIs

SMILES:
c1(c2c(sc1)CCCC2)C=O
Canonical SMILES:
O=Cc1csc2c1CCCC2
InChI:
InChI=1S/C9H10OS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h5-6H,1-4H2
InChIKey:
RZLUUVQVCSPXKF-UHFFFAOYSA-N

Cite this record

CBID:306466 http://www.chembase.cn/molecule-306466.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5,6,7-tetrahydro-1-benzothiophene-3-carbaldehyde
IUPAC Traditional name
4,5,6,7-tetrahydro-1-benzothiophene-3-carbaldehyde
Synonyms
4,5,6,7-tetrahydro-1-benzothiophene-3-carbaldehyde
CAS Number
851634-60-1
MDL Number
MFCD12827456

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 3020403 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) 3.0508838  LogD (pH = 7.4) 3.0508838 
Log P 3.0508838  Molar Refractivity 47.1681 cm3
Polarizability 17.363953 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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