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13411-42-2 molecular structure
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1,3-dithian-2-yltrimethylsilane

ChemBase ID: 149719
Molecular Formular: C7H16S2Si
Molecular Mass: 192.41744
Monoisotopic Mass: 192.04626904
SMILES and InChIs

SMILES:
C[Si](C)(C)C1SCCCS1
Canonical SMILES:
C[Si](C1SCCCS1)(C)C
InChI:
InChI=1S/C7H16S2Si/c1-10(2,3)7-8-5-4-6-9-7/h7H,4-6H2,1-3H3
InChIKey:
BTTUMVHWIAXYPJ-UHFFFAOYSA-N

Cite this record

CBID:149719 http://www.chembase.cn/molecule-149719.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dithian-2-yltrimethylsilane
IUPAC Traditional name
1,3-dithian-2-yltrimethylsilane
Synonyms
2-(Trimethylsilyl)-1,3-dithiane
2-Trimethylsilyl-1,3-dithiane
2-(三甲基硅基)-1,3-二噻烷
2-三甲基硅基-1,3-二噻烷
CAS Number
13411-42-2
EC Number
236-504-4
MDL Number
MFCD00006655
Beilstein Number
1616463
PubChem SID
162243881
24853194
PubChem CID
83413

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 83413 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.2102  LogD (pH = 7.4) 4.2102 
Log P 4.2102  Molar Refractivity 49.731 cm3
Polarizability 21.956867 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)
Boiling Point
54-55 °C/0.17 mmHg(lit.) expand Show data source
54-55°C/0.17mm expand Show data source
Flash Point
204.8 °F expand Show data source
96 °C expand Show data source
96°C(204°F) expand Show data source
Density
1.014 g/mL at 25 °C(lit.) expand Show data source
1.040 expand Show data source
Refractive Index
1.5330 expand Show data source
n20/D 1.533(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
≥99% expand Show data source
98+% expand Show data source
Empirical Formula (Hill Notation)
C7H16S2Si expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 220817 external link
Application
A versatile acyl anion equivalent.1,2
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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  • • The lithio-derivative undergoes Peterson-type olefination (see Appendix 4) with aldehydes and ketones to give the ketene dithioacetals, useful intermediates in a variety of reactions: J. Org. Chem., 37, 1926 (1972); J. Chem. Soc., Perkin 1, 2272 (1973); Chem. Ber., 106, 2277 (1973). Further reaction with carbonyl compounds provides, after deprotection, a useful -lactone synthesis. An alternative PhSeCl-promoted ring closure, followed by selenoxide elimination gives the butenolide: J. Org. Chem., 45, 2236 (1980):
  • • For a review of the chemistry of ketene dithioacetals, see: Synthesis, 171 (1990).
  • • Tandem bis-alkylation with epoxides provides a route to enantiopure 1,5-diols and related compounds; the key step is a [1,4] Brook rearrangement of the initially-formed alkoxide: Synlett, 511 (1994):
  • • Review of the chemistry of mixed organosulfur/organosilicon compounds: Tetrahedron, 44, 281 (1988).
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PATENTS

PATENTS

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INTERNET

INTERNET

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