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98140-58-0 molecular structure
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4-amino-2-sulfanylphenol hydrochloride

ChemBase ID: 160226
Molecular Formular: C6H8ClNOS
Molecular Mass: 177.65182
Monoisotopic Mass: 177.00151256
SMILES and InChIs

SMILES:
c1cc(c(cc1N)S)O.Cl
Canonical SMILES:
Nc1ccc(c(c1)S)O.Cl
InChI:
InChI=1S/C6H7NOS.ClH/c7-4-1-2-5(8)6(9)3-4;/h1-3,8-9H,7H2;1H
InChIKey:
UYOHMGJIJXKLLT-UHFFFAOYSA-N

Cite this record

CBID:160226 http://www.chembase.cn/molecule-160226.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-2-sulfanylphenol hydrochloride
IUPAC Traditional name
4-amino-2-sulfanylphenol hydrochloride
Synonyms
4-Amino-2-mercapto-phenol Hydrochloride
CAS Number
98140-58-0
PubChem SID
162254361
PubChem CID
71313290

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A611870 external link Add to cart
PubChem 71313290 external link
Data Source Data ID Price
TRC
A611870 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313290 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.3950953  H Acceptors
H Donor LogD (pH = 5.5) 1.1407936 
LogD (pH = 7.4) 0.28876343  Log P 1.1004889 
Molar Refractivity 40.7491 cm3 Polarizability 15.115951 Å3
Polar Surface Area 46.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dimethyl Sulfoxide expand Show data source
Water expand Show data source
Apperance
Light Yellow Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A611870 external link
Used in the preparation of a Acetaminophen metabolite.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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