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1,3-Dithiane

CAT: 0931-T19081-02Size: 2 gDry Ice: NoHazardous: No
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CAT#:0931-T19081-02Size:2 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
505-23-7
Target
Endogenous Metabolite, Anti-infection, Antibacterial
Related Pathways
Metabolism, Microbiology/Virology
Purity
0.9959
Bioactivity
1,3-Dithiane (1,3-Dithian) is a protected formaldehyde anion equivalent that could serve as a useful labeled synthon. 1,3-Dithiane is also a sulfur-containing Maillard reaction products found in boiled beef extracts.
Smiles
C1CSCSC1
Molecular Formula
C4H8S2
Molecular Weight
120.24
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1,3-Dithiane

1,3-dithiane is a dithiane.

CAS Number505-23-7
PubChem CID10451
IUPAC Name1,3-dithiane
Molecular FormulaC4H8S2
Molecular Weight120.2
XLogP1.8
Topological Polar Surface Area50.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count6
Formal Charge0
Complexity32
SMILES
C1CSCSC1
InChI
InChI=1S/C4H8S2/c1-2-5-4-6-3-1/h1-4H2
InChIKey
WQADWIOXOXRPLN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,3-Dithiane
CAS: 505-23-7
CID: 10451
Formula: C4H8S2
MW: 120.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight120.2
XLogP31.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass120.00674260
Monoisotopic Mass120.00674260
Topological Polar Surface Area50.6 Ų
Heavy Atom Count6
Formal Charge0
Complexity32.5
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
GTR19173129-011,3-Dithiane
HY-W001189R-011,3-Dithiane (Standard)
HY-W001189S1,3-Dithiane-d2
283335-012-Methyl-1,3-dithiane
275543-012-Ethyl-1,3-dithiane
291569-012-Trimethylsilyl-1,3-dithiane
sc-2378862- (Triisopropylsilyl) -1,3-dithiane
sc-2517952-Phenyl-1,3-dithiane
sc-2657452-Isobutyl-1,3-dithiane
sc-2516802- (Trimethylsilyl) -1,3-dithiane

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