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Hexamethyl-1,3,5-trithiane

CAT: 0013-GTR19243266Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19243266Size:100 mg
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Description
Hexamethyl-1,3,5-trithiane is a versatile organosulfur compound employed as a flavoring agent and a chemical intermediate. In research, it serves as a precursor in organic synthesis and finds application in biochemical studies, including investigations of sulfur-containing biomolecules.
CAS Number
828-26-2
Purity
98.95% (May vary between batches)
Smiles
S1C (SC (SC1 (C) C) (C) C) (C) C
Molecular Formula
C9H18S3
Molecular Weight
222.43
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Trithioacetone

2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane is a dithioketal.

CAS Number828-26-2
PubChem CID13233
IUPAC Name2,2,4,4,6,6-hexamethyl-1,3,5-trithiane
Molecular FormulaC9H18S3
Molecular Weight222.4
XLogP4.1
Topological Polar Surface Area75.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count12
Formal Charge0
Complexity131
SMILES
CC1(SC(SC(S1)(C)C)(C)C)C
InChI
InChI=1S/C9H18S3/c1-7(2)10-8(3,4)12-9(5,6)11-7/h1-6H3
InChIKey
NBNWHQAWKFYFKI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Trithioacetone
CAS: 828-26-2
CID: 13233
Formula: C9H18S3
MW: 222.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight222.4
XLogP34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass222.05706409
Monoisotopic Mass222.05706409
Topological Polar Surface Area75.9 Ų
Heavy Atom Count12
Formal Charge0
Complexity131
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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