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7244-82-8 molecular structure
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3-(ethylsulfanyl)propanoic acid

ChemBase ID: 33579
Molecular Formular: C5H10O2S
Molecular Mass: 134.1967
Monoisotopic Mass: 134.04015056
SMILES and InChIs

SMILES:
C(=O)(CCSCC)O
Canonical SMILES:
CCSCCC(=O)O
InChI:
InChI=1S/C5H10O2S/c1-2-8-4-3-5(6)7/h2-4H2,1H3,(H,6,7)
InChIKey:
MSFAOLUZTRRBJG-UHFFFAOYSA-N

Cite this record

CBID:33579 http://www.chembase.cn/molecule-33579.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(ethylsulfanyl)propanoic acid
IUPAC Traditional name
3-(ethylsulfanyl)propanoic acid
Synonyms
3-(Ethylthio)propanoic acid
3-(ethylsulfanyl)propanoic acid
CAS Number
7244-82-8
MDL Number
MFCD08272195
PubChem SID
160996886
PubChem CID
81659

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 81659 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.779778  H Acceptors
H Donor LogD (pH = 5.5) 0.29256827 
LogD (pH = 7.4) -1.4829615  Log P 1.0878276 
Molar Refractivity 34.5227 cm3 Polarizability 13.541071 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)
0.967 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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