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148256-82-0 molecular structure
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4-chloro-2-(methylsulfanyl)pyrimidine-5-carbaldehyde

ChemBase ID: 291880
Molecular Formular: C6H5ClN2OS
Molecular Mass: 188.6347
Monoisotopic Mass: 187.98111147
SMILES and InChIs

SMILES:
CSc1nc(Cl)c(C=O)cn1
Canonical SMILES:
CSc1ncc(c(n1)Cl)C=O
InChI:
InChI=1S/C6H5ClN2OS/c1-11-6-8-2-4(3-10)5(7)9-6/h2-3H,1H3
InChIKey:
VMNYMIKGYQYJHK-UHFFFAOYSA-N

Cite this record

CBID:291880 http://www.chembase.cn/molecule-291880.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2-(methylsulfanyl)pyrimidine-5-carbaldehyde
IUPAC Traditional name
4-chloro-2-(methylsulfanyl)pyrimidine-5-carbaldehyde
Synonyms
4-Chloro-2-(methylthio)pyrimidine-5-carbaldehyde
CAS Number
148256-82-0
PubChem SID
180677411
PubChem CID
59419386

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD236559 Please log in.
Data Source Data ID
PubChem 59419386 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8934537  LogD (pH = 7.4) 1.8934627 
Log P 1.8934628  Molar Refractivity 47.8773 cm3
Polarizability 17.38221 Å3 Polar Surface Area 42.85 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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