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923743-09-3 molecular structure
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2,5-dimethyl-1-[4-(methylsulfanyl)phenyl]-1H-pyrrole-3-carbaldehyde

ChemBase ID: 279668
Molecular Formular: C14H15NOS
Molecular Mass: 245.34
Monoisotopic Mass: 245.08743511
SMILES and InChIs

SMILES:
n1(c(cc(c1C)C=O)C)c1ccc(SC)cc1
Canonical SMILES:
CSc1ccc(cc1)n1c(C)cc(c1C)C=O
InChI:
InChI=1S/C14H15NOS/c1-10-8-12(9-16)11(2)15(10)13-4-6-14(17-3)7-5-13/h4-9H,1-3H3
InChIKey:
OQDUCVCWGZAWNM-UHFFFAOYSA-N

Cite this record

CBID:279668 http://www.chembase.cn/molecule-279668.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dimethyl-1-[4-(methylsulfanyl)phenyl]-1H-pyrrole-3-carbaldehyde
IUPAC Traditional name
2,5-dimethyl-1-[4-(methylsulfanyl)phenyl]pyrrole-3-carbaldehyde
Synonyms
2,5-dimethyl-1-[4-(methylthio)phenyl]-1H-pyrrole-3-carbaldehyde
CAS Number
923743-09-3
MDL Number
MFCD08444741
PubChem SID
164335578
PubChem CID
16228179

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-86649 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228179 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9216  LogD (pH = 7.4) 2.9216 
Log P 2.9216  Molar Refractivity 85.4527 cm3
Polarizability 28.639704 Å3 Polar Surface Area 22.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
4.473 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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