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68885-46-1 molecular structure
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3-methoxy-4-(methylsulfanyl)benzaldehyde

ChemBase ID: 265484
Molecular Formular: C9H10O2S
Molecular Mass: 182.2395
Monoisotopic Mass: 182.04015056
SMILES and InChIs

SMILES:
c1(c(ccc(c1)C=O)SC)OC
Canonical SMILES:
COc1cc(C=O)ccc1SC
InChI:
InChI=1S/C9H10O2S/c1-11-8-5-7(6-10)3-4-9(8)12-2/h3-6H,1-2H3
InChIKey:
ATXWTZIXTSLPMJ-UHFFFAOYSA-N

Cite this record

CBID:265484 http://www.chembase.cn/molecule-265484.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methoxy-4-(methylsulfanyl)benzaldehyde
IUPAC Traditional name
3-methoxy-4-(methylsulfanyl)benzaldehyde
Synonyms
3-methoxy-4-(methylsulfanyl)benzaldehyde
3-METHOXY-4-METHYLSULFANYL-BENZALDEHYDE
CAS Number
68885-46-1
MDL Number
MFCD04973392
PubChem SID
164321394
PubChem CID
14361746

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14361746 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.156294  LogD (pH = 7.4) 2.156294 
Log P 2.156294  Molar Refractivity 51.8641 cm3
Polarizability 19.627708 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
45 - 47°C expand Show data source
Hydrophobicity(logP)
1.976 expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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