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92285-01-3 molecular structure
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3-{[3-(prop-2-ene-1-sulfinyl)prop-1-en-1-yl]disulfanyl}prop-1-ene

ChemBase ID: 125660
Molecular Formular: C9H14OS3
Molecular Mass: 234.40186
Monoisotopic Mass: 234.02067807
SMILES and InChIs

SMILES:
O=S(C/C=C/SSCC=C)CC=C
Canonical SMILES:
C=CCSS/C=C/CS(=O)CC=C
InChI:
InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2
InChIKey:
IXELFRRANAOWSF-UHFFFAOYSA-N

Cite this record

CBID:125660 http://www.chembase.cn/molecule-125660.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[3-(prop-2-ene-1-sulfinyl)prop-1-en-1-yl]disulfanyl}prop-1-ene
IUPAC Traditional name
3-{[3-(prop-2-ene-1-sulfinyl)prop-1-en-1-yl]disulfanyl}prop-1-ene
Synonyms
Ajoene
CAS Number
92285-01-3
PubChem SID
162220010
PubChem CID
5386591
CHEMBL
122890
Chemspider ID
4533332
Wikipedia Title
Ajoene

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.013182  H Acceptors
H Donor LogD (pH = 5.5) 1.6583815 
LogD (pH = 7.4) 1.6583815  Log P 1.6583815 
Molar Refractivity 69.0037 cm3 Polarizability 26.371637 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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