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82374-34-3 molecular structure
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3-[(2-ethylhexanesulfinyl)methyl]heptane

ChemBase ID: 302237
Molecular Formular: C16H34OS
Molecular Mass: 274.50556
Monoisotopic Mass: 274.23303671
SMILES and InChIs

SMILES:
CCCCC(CC)CS(=O)CC(CC)CCCC
Canonical SMILES:
CCCCC(CS(=O)CC(CCCC)CC)CC
InChI:
InChI=1S/C16H34OS/c1-5-9-11-15(7-3)13-18(17)14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3
InChIKey:
PGRIEACWYQKVQY-UHFFFAOYSA-N

Cite this record

CBID:302237 http://www.chembase.cn/molecule-302237.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(2-ethylhexanesulfinyl)methyl]heptane
IUPAC Traditional name
3-[(2-ethylhexanesulfinyl)methyl]heptane
Synonyms
Bis(2-ethylhexyl) sulfoxide
二(2-乙基己基)亚砜
CAS Number
82374-34-3
EC Number
000-000-0
MDL Number
MFCD00040086
Beilstein Number
4973978

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.9416685  LogD (pH = 7.4) 4.9416685 
Log P 4.9416685  Molar Refractivity 84.9662 cm3
Polarizability 33.84211 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds 12  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Refractive Index
1.4670 expand Show data source
TSCA Listed
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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