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306935-23-9 molecular structure
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2-[(4-chlorophenyl)sulfanyl]thiophene-3-carbaldehyde

ChemBase ID: 81394
Molecular Formular: C11H7ClOS2
Molecular Mass: 254.75568
Monoisotopic Mass: 253.96268452
SMILES and InChIs

SMILES:
s1ccc(c1Sc1ccc(cc1)Cl)C=O
Canonical SMILES:
O=Cc1ccsc1Sc1ccc(cc1)Cl
InChI:
InChI=1S/C11H7ClOS2/c12-9-1-3-10(4-2-9)15-11-8(7-13)5-6-14-11/h1-7H
InChIKey:
BUOYQFNEKJFCNT-UHFFFAOYSA-N

Cite this record

CBID:81394 http://www.chembase.cn/molecule-81394.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4-chlorophenyl)sulfanyl]thiophene-3-carbaldehyde
IUPAC Traditional name
2-[(4-chlorophenyl)sulfanyl]thiophene-3-carbaldehyde
Synonyms
2-(4-Chlorophenylthio)thiophene-3-carboxaldehyde
CAS Number
306935-23-9
MDL Number
MFCD00204139
PubChem SID
162068513
PubChem CID
2735810

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2735810 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.42498  LogD (pH = 7.4) 4.42498 
Log P 4.42498  Molar Refractivity 66.3966 cm3
Polarizability 25.411894 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
57-60°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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