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20600-60-6 molecular structure
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2-(propylsulfanyl)acetic acid

ChemBase ID: 33573
Molecular Formular: C5H10O2S
Molecular Mass: 134.1967
Monoisotopic Mass: 134.04015056
SMILES and InChIs

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

Cite this record

CBID:33573 http://www.chembase.cn/molecule-33573.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(propylsulfanyl)acetic acid
IUPAC Traditional name
(propylsulfanyl)acetic acid
Synonyms
2-(propylsulfanyl)acetic acid
(Propylthio)acetic acid
CAS Number
20600-60-6
MDL Number
MFCD08445086
PubChem SID
160996880
PubChem CID
55672

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 55672 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.618606  H Acceptors
H Donor LogD (pH = 5.5) 0.23174547 
LogD (pH = 7.4) -1.5449572  Log P 1.1657813 
Molar Refractivity 34.4457 cm3 Polarizability 13.544188 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)
Melting Point
40 - 41°C expand Show data source
Hydrophobicity(logP)
1.264 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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