Home > Compound List > Compound details
5789-22-0 molecular structure
click picture or here to close

5-(hydroxymethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one

ChemBase ID: 133236
Molecular Formular: C10H10N2O2S
Molecular Mass: 222.2636
Monoisotopic Mass: 222.04629857
SMILES and InChIs

SMILES:
c1ccc(cc1)N1C(=O)C(NC1=S)CO
Canonical SMILES:
OCC1NC(=S)N(C1=O)c1ccccc1
InChI:
InChI=1S/C10H10N2O2S/c13-6-8-9(14)12(10(15)11-8)7-4-2-1-3-5-7/h1-5,8,13H,6H2,(H,11,15)
InChIKey:
HRXXSWPUYDARQL-UHFFFAOYSA-N

Cite this record

CBID:133236 http://www.chembase.cn/molecule-133236.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(hydroxymethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one
IUPAC Traditional name
5-(hydroxymethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one
Synonyms
PTH-serine
CAS Number
5789-22-0
EC Number
227-322-6
MDL Number
MFCD00038426
PubChem SID
24898328
162227513
PubChem CID
3034588

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P2502 external link Add to cart Please log in.
Data Source Data ID
PubChem 3034588 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.570972  H Acceptors
H Donor LogD (pH = 5.5) 0.8431375 
LogD (pH = 7.4) 0.8431089  Log P 0.8431379 
Molar Refractivity 59.7489 cm3 Polarizability 23.360733 Å3
Polar Surface Area 52.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Storage Temperature
-20°C 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