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20291-60-5 molecular structure
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1-(methylsulfanyl)hexane

ChemBase ID: 109780
Molecular Formular: C7H16S
Molecular Mass: 132.26694
Monoisotopic Mass: 132.09727151
SMILES and InChIs

SMILES:
CCCCCCSC
Canonical SMILES:
CCCCCCSC
InChI:
InChI=1S/C7H16S/c1-3-4-5-6-7-8-2/h3-7H2,1-2H3
InChIKey:
LZRXQHHKXDXOIC-UHFFFAOYSA-N

Cite this record

CBID:109780 http://www.chembase.cn/molecule-109780.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(methylsulfanyl)hexane
IUPAC Traditional name
1-(methylsulfanyl)hexane
Synonyms
n-HEXYL METHYL SULFIDE
CAS Number
20291-60-5
PubChem SID
162089242
PubChem CID
519759

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05212561 external link Add to cart Please log in.
Data Source Data ID
PubChem 519759 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3328378  LogD (pH = 7.4) 3.3328378 
Log P 3.3328378  Molar Refractivity 42.0165 cm3
Polarizability 16.71242 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Flammable Flammable (F) expand Show data source
MSDS Link
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Risk Statements
R:10 expand Show data source
Safety Statements
S:9-16-29 expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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