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73771-35-4 molecular structure
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3-(methylsulfanyl)benzaldehyde

ChemBase ID: 306636
Molecular Formular: C8H8OS
Molecular Mass: 152.21352
Monoisotopic Mass: 152.02958588
SMILES and InChIs

SMILES:
O=Cc1cc(SC)ccc1
Canonical SMILES:
CSc1cccc(c1)C=O
InChI:
InChI=1S/C8H8OS/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3
InChIKey:
XJNCVVVHUWTVCB-UHFFFAOYSA-N

Cite this record

CBID:306636 http://www.chembase.cn/molecule-306636.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(methylsulfanyl)benzaldehyde
IUPAC Traditional name
3-(methylsulfanyl)benzaldehyde
Synonyms
3-(methylthio)benzaldehyde
CAS Number
73771-35-4
MDL Number
MFCD09864229

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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) 2.3139653  LogD (pH = 7.4) 2.3139653 
Log P 2.3139653  Molar Refractivity 45.4009 cm3
Polarizability 17.10813 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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