Home > Compound List > Compound details
22818-59-3 molecular structure
click picture or here to close

2-(propan-2-ylsulfanyl)acetic acid

ChemBase ID: 34112
Molecular Formular: C5H10O2S
Molecular Mass: 134.1967
Monoisotopic Mass: 134.04015056
SMILES and InChIs

SMILES:
CC(SCC(=O)O)C
Canonical SMILES:
CC(SCC(=O)O)C
InChI:
InChI=1S/C5H10O2S/c1-4(2)8-3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
InChIKey:
FTHCMTYOZSIHJL-UHFFFAOYSA-N

Cite this record

CBID:34112 http://www.chembase.cn/molecule-34112.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(propan-2-ylsulfanyl)acetic acid
IUPAC Traditional name
(isopropylsulfanyl)acetic acid
Synonyms
(Isopropylthio)acetic acid
CAS Number
22818-59-3
MDL Number
MFCD07801373
PubChem SID
160997419
PubChem CID
537958

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 537958 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.613279  H Acceptors
H Donor LogD (pH = 5.5) 0.017320171 
LogD (pH = 7.4) -1.7591896  Log P 0.95605594 
Molar Refractivity 34.3897 cm3 Polarizability 13.545053 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.044 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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