Methyl 3-(Methylthio)benzoate - CAS 90721-40-7
Catalog: |
BB063760 |
Product Name: |
Methyl 3-(Methylthio)benzoate |
CAS: |
90721-40-7 |
Synonyms: |
3-Methylsulfanylbenzoic acid methyl ester; Methyl m-(methoxycarbonyl)phenyl sulfide; Methyl m-(methylthio)benzoate |
IUPAC Name: | methyl 3-methylsulfanylbenzoate |
Description: | Methyl 3-(methylthio)benzoate (90721-40-7) is a useful research chemical. |
Molecular Weight: | 182.24 |
Molecular Formula: | C9H10O2S |
Canonical SMILES: | COC(=O)C1=CC(=CC=C1)SC |
InChI: | InChI=1S/C9H10O2S/c1-11-9(10)7-4-3-5-8(6-7)12-2/h3-6H,1-2H3 |
InChI Key: | BARUUYSVNQNBAI-UHFFFAOYSA-N |
Solubility: | DCM, EtOAc, MeOH |
Appearance: | Colorless Oil |
Complexity: | 159 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 182.04015073 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 182.04015073 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 51.6Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.7 |
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