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2-Methylthiophenothiazine

CAT: 0013-GTR19279997Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19279997Size:500 mg
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Description
2-Methylthiophenothiazine, with CAS No. 7643-08-5, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. 2-Methylthiophenothiazine 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
7643-08-5
Purity
99.89% (May vary between batches)
Smiles
CSc1ccc2Sc3ccccc3Nc2c1
Molecular Formula
C13H11NS2
Molecular Weight
245.36
Notes
For research use only.

Chemical Information

10H-Phenothiazine, 2-(methylthio)-
CAS Number7643-08-5
PubChem CID82096
IUPAC Name2-methylsulfanyl-10H-phenothiazine
Molecular FormulaC13H11NS2
Molecular Weight245.4
XLogP4.7
Topological Polar Surface Area62.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count16
Formal Charge0
Complexity246
SMILES
CSC1=CC2=C(C=C1)SC3=CC=CC=C3N2
InChI
InChI=1S/C13H11NS2/c1-15-9-6-7-13-11(8-9)14-10-4-2-3-5-12(10)16-13/h2-8,14H,1H3
InChIKey
OBVKBOLDEFIQDP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 10H-Phenothiazine, 2-(methylthio)-
CAS: 7643-08-5
CID: 82096
Formula: C13H11NS2
MW: 245.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight245.4
XLogP34.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass245.03329170
Monoisotopic Mass245.03329170
Topological Polar Surface Area62.6 Ų
Heavy Atom Count16
Formal Charge0
Complexity246
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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