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63826-56-2 molecular structure
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(3-methylthiophen-2-yl)methanol

ChemBase ID: 247879
Molecular Formular: C6H8OS
Molecular Mass: 128.19212
Monoisotopic Mass: 128.02958588
SMILES and InChIs

SMILES:
c1(c(ccs1)C)CO
Canonical SMILES:
OCc1sccc1C
InChI:
InChI=1S/C6H8OS/c1-5-2-3-8-6(5)4-7/h2-3,7H,4H2,1H3
InChIKey:
UAQJEIWAMCLVTE-UHFFFAOYSA-N

Cite this record

CBID:247879 http://www.chembase.cn/molecule-247879.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-methylthiophen-2-yl)methanol
IUPAC Traditional name
(3-methylthiophen-2-yl)methanol
Synonyms
(3-methylthiophen-2-yl)methanol
CAS Number
63826-56-2
MDL Number
MFCD06202625
PubChem SID
164303789
PubChem CID
12875263

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12875263 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.676658  H Acceptors
H Donor LogD (pH = 5.5) 1.6321988 
LogD (pH = 7.4) 1.6321988  Log P 1.6321988 
Molar Refractivity 34.805 cm3 Polarizability 13.204297 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.199 expand Show data source
Purity
95% expand Show data source
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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