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23853-33-0 molecular structure
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[(hydroxymethyl)sulfanyl](phenyl)methanone

ChemBase ID: 301857
Molecular Formular: C8H8O2S
Molecular Mass: 168.21292
Monoisotopic Mass: 168.0245005
SMILES and InChIs

SMILES:
c1ccc(cc1)C(=O)SCO
Canonical SMILES:
OCSC(=O)c1ccccc1
InChI:
InChI=1S/C8H8O2S/c9-6-11-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2
InChIKey:
MNTZJQAAOYSCMM-UHFFFAOYSA-N

Cite this record

CBID:301857 http://www.chembase.cn/molecule-301857.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(hydroxymethyl)sulfanyl](phenyl)methanone
IUPAC Traditional name
[(hydroxymethyl)sulfanyl](phenyl)methanone
Synonyms
S-Hydroxymethyl thiobenzoate
S-硫代苯甲酸羟甲酯
CAS Number
23853-33-0
MDL Number
MFCD00014423
Beilstein Number
2574909

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Alfa Aesar L00523 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.356941  H Acceptors
H Donor LogD (pH = 5.5) 1.6866074 
LogD (pH = 7.4) 1.6866074  Log P 1.6866074 
Molar Refractivity 45.8152 cm3 Polarizability 17.787775 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
45-48°C expand Show data source
TSCA Listed
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Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Reagent for the thiomethylation of active methylene compounds: J. Org. Chem., 35, 1357 (1970).
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PATENTS

PATENTS

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INTERNET

INTERNET

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