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1,4-Dithiane-2,5-diol

CAT: 0572-TRC-D493840-25GSize: 25 gDry Ice: NoHazardous: Yes
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CAT#:0572-TRC-D493840-25GSize:25 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
40018-26-6
Hazard Statement
Toxic if swallowed; UN number: UN3335; Packing Group: III
Purity
>95% (HPLC)
Smiles
OC1CSC(O)CS1
Molecular Formula
C4 H8 O2 S2
Molecular Weight
152.24
InChI
InChI=1S/C4H8O2S2/c5-3-1-7-4(6)2-8-3/h3-6H,1-2H2
Additionnal Information
IUPAC name: 1,4-dithiane-2,5-diol
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

1,4-Dithiane-2,5-diol

1,4-Dithiane-2,5-diol is a member of dithianes.

CAS Number40018-26-6
PubChem CID98330
IUPAC Name1,4-dithiane-2,5-diol
Molecular FormulaC4H8O2S2
Molecular Weight152.2
XLogP0.3
Topological Polar Surface Area91.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count8
Formal Charge0
Complexity68
SMILES
C1C(SCC(S1)O)O
InChI
InChI=1S/C4H8O2S2/c5-3-1-7-4(6)2-8-3/h3-6H,1-2H2
InChIKey
YUIOPHXTILULQC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,4-Dithiane-2,5-diol
CAS: 40018-26-6
CID: 98330
Formula: C4H8O2S2
MW: 152.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight152.2
XLogP30.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass151.99657184
Monoisotopic Mass151.99657184
Topological Polar Surface Area91.1 Ų
Heavy Atom Count8
Formal Charge0
Complexity68.4
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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