Home > Compound List > Compound details
MFCD00234454 molecular structure
click picture or here to close

6-tert-butyl-2-sulfanylpyrimidin-4-ol

ChemBase ID: 91927
Molecular Formular: C8H12N2OS
Molecular Mass: 184.25868
Monoisotopic Mass: 184.06703401
SMILES and InChIs

SMILES:
n1c(nc(cc1O)C(C)(C)C)S
Canonical SMILES:
Oc1nc(S)nc(c1)C(C)(C)C
InChI:
InChI=1S/C8H12N2OS/c1-8(2,3)5-4-6(11)10-7(12)9-5/h4H,1-3H3,(H2,9,10,11,12)
InChIKey:
CRAATBUZPWCJAK-UHFFFAOYSA-N

Cite this record

CBID:91927 http://www.chembase.cn/molecule-91927.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-tert-butyl-2-sulfanylpyrimidin-4-ol
IUPAC Traditional name
6-tert-butyl-2-sulfanylpyrimidin-4-ol
Synonyms
4-tert-Butyl-6-hydroxy-2-mercaptopyrimidine
MDL Number
MFCD00234454
PubChem SID
162078625
PubChem CID
737911

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR8097 external link Add to cart Please log in.
Data Source Data ID
PubChem 737911 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.281771  H Acceptors
H Donor LogD (pH = 5.5) 3.043457 
LogD (pH = 7.4) 3.0380764  Log P 3.0435274 
Molar Refractivity 51.2664 cm3 Polarizability 19.51065 Å3
Polar Surface Area 46.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle