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70289-07-5 molecular structure
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2-(prop-2-en-1-ylsulfanyl)butane

ChemBase ID: 107681
Molecular Formular: C7H14S
Molecular Mass: 130.25106
Monoisotopic Mass: 130.08162145
SMILES and InChIs

SMILES:
CCC(C)SCC=C
Canonical SMILES:
CC(SCC=C)CC
InChI:
InChI=1S/C7H14S/c1-4-6-8-7(3)5-2/h4,7H,1,5-6H2,2-3H3
InChIKey:
QLCUOCVKHIAUIL-UHFFFAOYSA-N

Cite this record

CBID:107681 http://www.chembase.cn/molecule-107681.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(prop-2-en-1-ylsulfanyl)butane
IUPAC Traditional name
2-(prop-2-en-1-ylsulfanyl)butane
Synonyms
ALLYL-sec-BUTYL SULFIDE
CAS Number
70289-07-5
PubChem SID
162093964
PubChem CID
144394

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05204575 external link Add to cart Please log in.
Data Source Data ID
PubChem 144394 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.939401  LogD (pH = 7.4) 2.939401 
Log P 2.939401  Molar Refractivity 41.8934 cm3
Polarizability 16.484083 Å3 Polar Surface Area 0.0 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 - 05204575 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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