Home > Compound List > Compound details
436087-13-7 molecular structure
click picture or here to close

2-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}acetic acid

ChemBase ID: 11508
Molecular Formular: C9H15NO3S
Molecular Mass: 217.2853
Monoisotopic Mass: 217.07726435
SMILES and InChIs

SMILES:
N1(C(=O)CSCC(=O)O)CCCCC1
Canonical SMILES:
O=C(N1CCCCC1)CSCC(=O)O
InChI:
InChI=1S/C9H15NO3S/c11-8(6-14-7-9(12)13)10-4-2-1-3-5-10/h1-7H2,(H,12,13)
InChIKey:
FKLFIGFFMAEGRD-UHFFFAOYSA-N

Cite this record

CBID:11508 http://www.chembase.cn/molecule-11508.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}acetic acid
IUPAC Traditional name
{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}acetic acid
Synonyms
(2-Oxo-2-piperidin-1-yl-ethylsulfanyl)-acetic acid
[(2-oxo-2-piperidin-1-ylethyl)thio]acetic acid
CAS Number
436087-13-7
MDL Number
MFCD03042177
PubChem SID
160974815
PubChem CID
822179

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 822179 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3064413  H Acceptors
H Donor LogD (pH = 5.5) -1.1708629 
LogD (pH = 7.4) -2.9106405  Log P 0.04765398 
Molar Refractivity 55.1137 cm3 Polarizability 21.433939 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
91 - 93°C expand Show data source
Hydrophobicity(logP)
0.369 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