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Compound Fr13992

CAT: 0013-GTR19270019-02Size: 2 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19270019-02Size:2 g
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Description
Compound Fr13992, with CAS No. 77-79-2, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr13992 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
CAS Number
77-79-2
Smiles
O=S1 (=O) CC=CC1
Molecular Formula
C4H6O2S
Molecular Weight
118.154
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3-Sulfolene

Butadiene sulfone is an organosulfur heterocyclic compound.

CAS Number77-79-2
PubChem CID6498
IUPAC Name2,5-dihydrothiophene 1,1-dioxide
Molecular FormulaC4H6O2S
Molecular Weight118.16
XLogP-0.2
Topological Polar Surface Area42.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count7
Formal Charge0
Complexity156
SMILES
C1C=CCS1(=O)=O
InChI
InChI=1S/C4H6O2S/c5-7(6)3-1-2-4-7/h1-2H,3-4H2
InChIKey
MBDNRNMVTZADMQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Sulfolene
CAS: 77-79-2
CID: 6498
Formula: C4H6O2S
MW: 118.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight118.16
XLogP3-0.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass118.00885060
Monoisotopic Mass118.00885060
Topological Polar Surface Area42.5 Ų
Heavy Atom Count7
Formal Charge0
Complexity156
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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