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824-86-2 molecular structure
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(methanesulfinylmethyl)benzene

ChemBase ID: 109843
Molecular Formular: C8H10OS
Molecular Mass: 154.2294
Monoisotopic Mass: 154.04523594
SMILES and InChIs

SMILES:
CS(=O)Cc1ccccc1
Canonical SMILES:
CS(=O)Cc1ccccc1
InChI:
InChI=1S/C8H10OS/c1-10(9)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKey:
LISVNGUOWUKZQY-UHFFFAOYSA-N

Cite this record

CBID:109843 http://www.chembase.cn/molecule-109843.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(methanesulfinylmethyl)benzene
IUPAC Traditional name
(methanesulfinylmethyl)benzene
Synonyms
BENZYL METHYL SULFOXIDE
[(Methylsulfinyl)methyl]benzene
(+/-)-Benzyl Methyl Sulfoxide
(+/-)-Methyl Benzyl Sulfoxide
Benzyl Methyl Sulfoxide
DS 1
Methyl Benzyl Sulfoxide
CAS Number
824-86-2
PubChem SID
162096345
PubChem CID
69991

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 69991 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.6075  H Acceptors
H Donor LogD (pH = 5.5) 0.4687967 
LogD (pH = 7.4) 0.4687967  Log P 0.4687967 
Molar Refractivity 45.3102 cm3 Polarizability 17.628109 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05212777 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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