([(3,5-Dimethylisoxazol-4-yl)methyl]thio)acetic acid - CAS 446830-00-8
Catalog: |
BB066962 |
Product Name: |
([(3,5-Dimethylisoxazol-4-yl)methyl]thio)acetic acid |
CAS: |
446830-00-8 |
Synonyms: |
([(3,5-DIMETHYLISOXAZOL-4-YL)METHYL]THIO)ACETIC ACID; 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetic Acid; {[(3,5-dimethylisoxazol-4-yl)methyl]thio}acetic acid; [[(3,5-DIMETHYLISOXAZOL-4-YL)METHYL]THIO]ACETIC ACID; 2-{[(dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}acetic acid |
IUPAC Name: | 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetic acid |
Description: | ([(3,5-Dimethylisoxazol-4-yl)methyl]thio)acetic acid |
Molecular Weight: | 201.24 |
Molecular Formula: | C8H11NO3S |
Canonical SMILES: | CC1=C(C(=NO1)C)CSCC(=O)O |
InChI: | InChI=1S/C8H11NO3S/c1-5-7(6(2)12-9-5)3-13-4-8(10)11/h3-4H2,1-2H3,(H,10,11) |
InChI Key: | UFJHCGXCDQLCMZ-UHFFFAOYSA-N |
Complexity: | 188 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 201.04596439 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 201.04596439 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 88.6Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.2 |
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