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57523-13-4 molecular structure
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(3-methylthietan-3-yl)methanol

ChemBase ID: 64019
Molecular Formular: C5H10OS
Molecular Mass: 118.1973
Monoisotopic Mass: 118.04523594
SMILES and InChIs

SMILES:
C1(CSC1)(C)CO
Canonical SMILES:
OCC1(C)CSC1
InChI:
InChI=1S/C5H10OS/c1-5(2-6)3-7-4-5/h6H,2-4H2,1H3
InChIKey:
DGKBZCVRJYWBAE-UHFFFAOYSA-N

Cite this record

CBID:64019 http://www.chembase.cn/molecule-64019.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-methylthietan-3-yl)methanol
IUPAC Traditional name
(3-methylthietan-3-yl)methanol
Synonyms
(3-methyl-3-thietanyl)methanol
(3-Methylthietan-3-yl)methanol
CAS Number
57523-13-4
MDL Number
MFCD19982771
PubChem SID
162029758
PubChem CID
15773547

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15773547 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.066878  H Acceptors
H Donor LogD (pH = 5.5) 0.59536237 
LogD (pH = 7.4) 0.59536237  Log P 0.59536237 
Molar Refractivity 32.4205 cm3 Polarizability 12.89231 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
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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