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3- (2-Benzothiazolylthio) propionic acid

CAT: 0013-GTR19254389-01Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19254389-01Size:500 mg
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Description
3- (2-Benzothiazolylthio) propionic acid , with CAS No. 4767-00-4, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. 3- (2-Benzothiazolylthio) propionic acid 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
4767-00-4
Product Name Alternative
Compound 4767 00 4, Compound 4767004
Purity
99.25% (May vary between batches)
Smiles
OC (=O) CCSC1=NC2=CC=CC=C2S1
Molecular Formula
C10H9NO2S2
Molecular Weight
239.31
Storage Conditions
Powder: -20°C for 3 years | In solvent: -80°C for 1 year | Shipping with blue ice/Shipping at ambient temperature.
Notes
For research use only.

Chemical Information

3-(1,3-Benzothiazol-2-ylsulfanyl)propanoic acid
CAS Number4767-00-4
PubChem CID224561
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanyl)propanoic acid
Molecular FormulaC10H9NO2S2
Molecular Weight239.3
XLogP1.8
Topological Polar Surface Area104
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count15
Formal Charge0
Complexity237
SMILES
C1=CC=C2C(=C1)N=C(S2)SCCC(=O)O
InChI
InChI=1S/C10H9NO2S2/c12-9(13)5-6-14-10-11-7-3-1-2-4-8(7)15-10/h1-4H,5-6H2,(H,12,13)
InChIKey
DXSBAOMLHPFLMW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(1,3-Benzothiazol-2-ylsulfanyl)propanoic acid
CAS: 4767-00-4
CID: 224561
Formula: C10H9NO2S2
MW: 239.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight239.3
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass239.00747088
Monoisotopic Mass239.00747088
Topological Polar Surface Area104 Ų
Heavy Atom Count15
Formal Charge0
Complexity237
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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