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3406-77-7 molecular structure
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2-[(4-methoxyphenyl)sulfanyl]acetic acid

ChemBase ID: 248996
Molecular Formular: C9H10O3S
Molecular Mass: 198.2389
Monoisotopic Mass: 198.03506518
SMILES and InChIs

SMILES:
C(=O)(CSc1ccc(cc1)OC)O
Canonical SMILES:
COc1ccc(cc1)SCC(=O)O
InChI:
InChI=1S/C9H10O3S/c1-12-7-2-4-8(5-3-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey:
WPRFIGTZKOUYRL-UHFFFAOYSA-N

Cite this record

CBID:248996 http://www.chembase.cn/molecule-248996.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4-methoxyphenyl)sulfanyl]acetic acid
IUPAC Traditional name
[(4-methoxyphenyl)sulfanyl]acetic acid
Synonyms
[(4-methoxyphenyl)thio]acetic acid
CAS Number
3406-77-7
MDL Number
MFCD00570562
PubChem SID
164304906
PubChem CID
813570

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-12995 external link Add to cart Please log in.
Data Source Data ID
PubChem 813570 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8034418  H Acceptors
H Donor LogD (pH = 5.5) -0.088430315 
LogD (pH = 7.4) -1.6503575  Log P 1.6104411 
Molar Refractivity 51.5123 cm3 Polarizability 20.102736 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
77 - 79°C expand Show data source
Hydrophobicity(logP)
1.837 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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