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62770-06-3 molecular structure
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2-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}acetic acid

ChemBase ID: 11498
Molecular Formular: C8H13NO4S
Molecular Mass: 219.25812
Monoisotopic Mass: 219.0565289
SMILES and InChIs

SMILES:
N1(C(=O)CSCC(=O)O)CCOCC1
Canonical SMILES:
O=C(N1CCOCC1)CSCC(=O)O
InChI:
InChI=1S/C8H13NO4S/c10-7(5-14-6-8(11)12)9-1-3-13-4-2-9/h1-6H2,(H,11,12)
InChIKey:
ULQYCYTYVTVVBO-UHFFFAOYSA-N

Cite this record

CBID:11498 http://www.chembase.cn/molecule-11498.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}acetic acid
IUPAC Traditional name
{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}acetic acid
Synonyms
(2-Morpholin-4-yl-2-oxo-ethylsulfanyl)-acetic acid
[(2-morpholin-4-yl-2-oxoethyl)thio]acetic acid
CAS Number
62770-06-3
MDL Number
MFCD03042178
PubChem SID
160974805
PubChem CID
752696

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 752696 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0581274  H Acceptors
H Donor LogD (pH = 5.5) -2.4749732 
LogD (pH = 7.4) -4.145999  Log P -1.0212126 
Molar Refractivity 52.0462 cm3 Polarizability 20.361038 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
119 - 121°C expand Show data source
Hydrophobicity(logP)
-0.425 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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