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2,2-Dimethyl-3-(4-mercaptophenyl)propionic Acid

CAT: 0572-TRC-D474770-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D474770-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
887354-80-5
Synonyms
4-Mercapto-alpha,alpha-dimethyl-benzenepropanoic Acid;
Hazard Statement
Harmful if swallowed.
Smiles
CC(C)(Cc1ccc(S)cc1)C(=O)O
Molecular Formula
C11H14O2S
Molecular Weight
210.29
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

2,2-Dimethyl-3-(4-mercaptophenyl)propionic acid
CAS Number887354-80-5
PubChem CID3354333
IUPAC Name2,2-dimethyl-3-(4-sulfanylphenyl)propanoic acid
Molecular FormulaC11H14O2S
Molecular Weight210.29
XLogP2.8
Topological Polar Surface Area38.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count14
Formal Charge0
Complexity205
SMILES
CC(C)(CC1=CC=C(C=C1)S)C(=O)O
InChI
InChI=1S/C11H14O2S/c1-11(2,10(12)13)7-8-3-5-9(14)6-4-8/h3-6,14H,7H2,1-2H3,(H,12,13)
InChIKey
XXDIJXPNRJHFRH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,2-Dimethyl-3-(4-mercaptophenyl)propionic acid
CAS: 887354-80-5
CID: 3354333
Formula: C11H14O2S
MW: 210.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight210.29
XLogP32.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass210.07145086
Monoisotopic Mass210.07145086
Topological Polar Surface Area38.3 Ų
Heavy Atom Count14
Formal Charge0
Complexity205
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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Alternative Products

CatalogName
D3693-362,2-Dimethyl-3- (4-mercaptophenyl) propionic Acid
MBS6113541-012,2-Dimethyl-3-(4-mercaptophenyl)propionic Acid
MBS6102289-014-Mercaptophenylpropionic Acid (3-(4-Mercaptophenyl)propionic Acid)
M2952-64A4-Mercaptophenylpropionic Acid (3- (4-Mercaptophenyl) propionic Acid)
sc-3206282- (3,4-Dimethyl-phenylamino) -propionic acid
sc-3053242- (3,4-Dimethyl-phenoxy) -2-methyl-propionic acid
M2952-62A2-Mercaptophenylbutyric Acid (4- (2-Mercaptophenyl) butyric Acid)
OR1066568-012- (3-Mercaptophenyl) acetic acid
MBS6087206-012-Mercaptophenylbutyric Acid (4-(2-Mercaptophenyl)butyric Acid)
265958-01Boc-3-amino-2,2-dimethyl-propionic acid

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