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4- (Methylthio) benzoic acid

CAT: 0013-GTR19259205-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19259205-01Size:100 mg
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Description
4- (Methylthio) benzoic acid, with CAS No. 13205-48-6, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. 4- (Methylthio) benzoic 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
13205-48-6
Field of Research
Pharmacology & Drug Discovery
Purity
98.64% (May vary between batches)
Smiles
CSc1ccc (cc1) C (O) =O
Molecular Formula
C8H8O2S
Molecular Weight
168.21
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4-(Methylthio)benzoic acid
CAS Number13205-48-6
PubChem CID83230
IUPAC Name4-methylsulfanylbenzoic acid
Molecular FormulaC8H8O2S
Molecular Weight168.21
XLogP2.7
Topological Polar Surface Area62.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity139
SMILES
CSC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C8H8O2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey
KWHCPERWLHBLOT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(Methylthio)benzoic acid
CAS: 13205-48-6
CID: 83230
Formula: C8H8O2S
MW: 168.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight168.21
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass168.02450067
Monoisotopic Mass168.02450067
Topological Polar Surface Area62.6 Ų
Heavy Atom Count11
Formal Charge0
Complexity139
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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