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51094-45-2 molecular structure
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2-[(4-ethoxyphenyl)sulfanyl]acetic acid

ChemBase ID: 244678
Molecular Formular: C10H12O3S
Molecular Mass: 212.26548
Monoisotopic Mass: 212.05071524
SMILES and InChIs

SMILES:
C(=O)(CSc1ccc(cc1)OCC)O
Canonical SMILES:
CCOc1ccc(cc1)SCC(=O)O
InChI:
InChI=1S/C10H12O3S/c1-2-13-8-3-5-9(6-4-8)14-7-10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
InChIKey:
UEWLGUBBIVUMRG-UHFFFAOYSA-N

Cite this record

CBID:244678 http://www.chembase.cn/molecule-244678.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4-ethoxyphenyl)sulfanyl]acetic acid
IUPAC Traditional name
[(4-ethoxyphenyl)sulfanyl]acetic acid
Synonyms
[(4-ethoxyphenyl)thio]acetic acid
CAS Number
51094-45-2
MDL Number
MFCD06382846
PubChem SID
164300588
PubChem CID
2474268

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-12091 external link Add to cart Please log in.
Data Source Data ID
PubChem 2474268 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6702132  H Acceptors
H Donor LogD (pH = 5.5) 0.13966872 
LogD (pH = 7.4) -1.3499804  Log P 1.967249 
Molar Refractivity 56.2609 cm3 Polarizability 21.937244 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.366 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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