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436087-11-5 molecular structure
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2-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl}acetic acid

ChemBase ID: 11501
Molecular Formular: C10H17NO3S
Molecular Mass: 231.31188
Monoisotopic Mass: 231.09291441
SMILES and InChIs

SMILES:
N1(C(=O)CSCC(=O)O)CCC(CC1)C
Canonical SMILES:
CC1CCN(CC1)C(=O)CSCC(=O)O
InChI:
InChI=1S/C10H17NO3S/c1-8-2-4-11(5-3-8)9(12)6-15-7-10(13)14/h8H,2-7H2,1H3,(H,13,14)
InChIKey:
PYMSAOVFQJDATH-UHFFFAOYSA-N

Cite this record

CBID:11501 http://www.chembase.cn/molecule-11501.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl}acetic acid
IUPAC Traditional name
{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl}acetic acid
Synonyms
[2-(4-Methyl-piperidin-1-yl)-2-oxo-ethylsulfanyl]-acetic acid
CAS Number
436087-11-5
MDL Number
MFCD03444933
PubChem SID
160974808
PubChem CID
822173

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
008456 external link Add to cart Please log in.
Data Source Data ID
PubChem 822173 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1482277  H Acceptors
H Donor LogD (pH = 5.5) -1.033127 
LogD (pH = 7.4) -2.7333326  Log P 0.33467308 
Molar Refractivity 59.6623 cm3 Polarizability 23.261786 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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