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915920-24-0 molecular structure
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2-(butan-2-ylsulfanyl)pyrimidine-5-carbaldehyde

ChemBase ID: 307706
Molecular Formular: C9H12N2OS
Molecular Mass: 196.26938
Monoisotopic Mass: 196.06703401
SMILES and InChIs

SMILES:
c1(ncc(cn1)C=O)SC(CC)C
Canonical SMILES:
CCC(Sc1ncc(cn1)C=O)C
InChI:
InChI=1S/C9H12N2OS/c1-3-7(2)13-9-10-4-8(6-12)5-11-9/h4-7H,3H2,1-2H3
InChIKey:
NPHSORTVIACXRD-UHFFFAOYSA-N

Cite this record

CBID:307706 http://www.chembase.cn/molecule-307706.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(butan-2-ylsulfanyl)pyrimidine-5-carbaldehyde
IUPAC Traditional name
2-(sec-butylsulfanyl)pyrimidine-5-carbaldehyde
Synonyms
2-(sec-butylthio)pyrimidine-5-carbaldehyde
CAS Number
915920-24-0
MDL Number
MFCD08752993

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1575859  LogD (pH = 7.4) 2.1575904 
Log P 2.1575904  Molar Refractivity 55.801 cm3
Polarizability 20.883112 Å3 Polar Surface Area 42.85 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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