Home > Compound List > Compound details
7028-67-3 molecular structure
click picture or here to close

4-[4-(methylsulfanyl)phenyl]-4-oxobutanoic acid

ChemBase ID: 239618
Molecular Formular: C11H12O3S
Molecular Mass: 224.27618
Monoisotopic Mass: 224.05071524
SMILES and InChIs

SMILES:
C(=O)(c1ccc(SC)cc1)CCC(=O)O
Canonical SMILES:
CSc1ccc(cc1)C(=O)CCC(=O)O
InChI:
InChI=1S/C11H12O3S/c1-15-9-4-2-8(3-5-9)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)
InChIKey:
BFZJEFYDHMQRGJ-UHFFFAOYSA-N

Cite this record

CBID:239618 http://www.chembase.cn/molecule-239618.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[4-(methylsulfanyl)phenyl]-4-oxobutanoic acid
IUPAC Traditional name
4-[4-(methylsulfanyl)phenyl]-4-oxobutanoic acid
Synonyms
4-[4-(methylthio)phenyl]-4-oxobutanoic acid
CAS Number
7028-67-3
MDL Number
MFCD00082636
PubChem SID
164295528
PubChem CID
2063715

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-11051 external link Add to cart Please log in.
Data Source Data ID
PubChem 2063715 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7622528  H Acceptors
H Donor LogD (pH = 5.5) 0.24531342 
LogD (pH = 7.4) -1.2953383  Log P 1.9839733 
Molar Refractivity 60.113 cm3 Polarizability 23.154375 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
152 - 154°C expand Show data source
Hydrophobicity(logP)
1.916 expand Show data source
Purity
95% 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