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69824-23-3 molecular structure
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2-(2-methylpropyl)-1,3-dithiane

ChemBase ID: 295704
Molecular Formular: C8H16S2
Molecular Mass: 176.34264
Monoisotopic Mass: 176.06934251
SMILES and InChIs

SMILES:
CC(C)CC1SCCCS1
Canonical SMILES:
CC(CC1SCCCS1)C
InChI:
InChI=1S/C8H16S2/c1-7(2)6-8-9-4-3-5-10-8/h7-8H,3-6H2,1-2H3
InChIKey:
WGIHYSKTNRQNHP-UHFFFAOYSA-N

Cite this record

CBID:295704 http://www.chembase.cn/molecule-295704.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-methylpropyl)-1,3-dithiane
IUPAC Traditional name
2-(2-methylpropyl)-1,3-dithiane
Synonyms
2-Isobutyl-1,3-dithiane
2-异丁基-1,3-二噻烷
CAS Number
69824-23-3
MDL Number
MFCD00040290
PubChem SID
180681235
PubChem CID
7567618

DATA SOURCES

DATA SOURCES

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Alfa Aesar
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Data Source Data ID
PubChem 7567618 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0690129  LogD (pH = 7.4) 3.0690129 
Log P 3.0690129  Molar Refractivity 52.4188 cm3
Polarizability 20.879124 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Refractive Index
1.5315 expand Show data source
Storage Warning
Hygroscopic expand Show data source
TSCA Listed
expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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