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22068-57-1 molecular structure
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4-(2-methyl-1,3-dithiolan-2-yl)phenol

ChemBase ID: 44222
Molecular Formular: C10H12OS2
Molecular Mass: 212.33168
Monoisotopic Mass: 212.032957
SMILES and InChIs

SMILES:
C1(SCCS1)(c1ccc(cc1)O)C
Canonical SMILES:
CC1(SCCS1)c1ccc(cc1)O
InChI:
InChI=1S/C10H12OS2/c1-10(12-6-7-13-10)8-2-4-9(11)5-3-8/h2-5,11H,6-7H2,1H3
InChIKey:
QTPANKHZSIPRCL-UHFFFAOYSA-N

Cite this record

CBID:44222 http://www.chembase.cn/molecule-44222.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-methyl-1,3-dithiolan-2-yl)phenol
IUPAC Traditional name
4-(2-methyl-1,3-dithiolan-2-yl)phenol
Synonyms
4-(2-Methyl-1,3-dithiolan-2-yl)phenol
2-(4-Hydroxyphenyl)-2-methyl-1,3-dithiolane
4-(2-Methyl-1,3-dithiolan-2-yl)benzenol
CAS Number
22068-57-1
MDL Number
MFCD01707272
PubChem SID
162048985
PubChem CID
211028

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 211028 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.4764595  H Acceptors
H Donor LogD (pH = 5.5) 2.9568734 
LogD (pH = 7.4) 2.9533136  Log P 2.956919 
Molar Refractivity 60.8999 cm3 Polarizability 23.702387 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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