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4892-02-8 | Methyl thiosalicylate
CAS No: 4892-02-8 Catalog No: AG003597 MDL No:MFCD00060678
Product Description
Catalog Number:
AG003597
Chemical Name:
Methyl thiosalicylate
CAS Number:
4892-02-8
Molecular Formula:
C8H8O2S
Molecular Weight:
168.2129
MDL Number:
MFCD00060678
IUPAC Name:
methyl 2-sulfanylbenzoate
InChI:
InChI=1S/C8H8O2S/c1-10-8(9)6-4-2-3-5-7(6)11/h2-5,11H,1H3
InChI Key:
BAQGCWNPCFABAY-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccccc1S
NSC Number:
30156
Properties
Complexity:
147
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
168.025g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
168.21g/mol
Monoisotopic Mass:
168.025g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
27.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
Literature
| Title | Journal |
|---|---|
| 3,4-Dihydro-1,4-benzothia-zepin-5(2H)-one. | Acta crystallographica. Section E, Structure reports online 20080101 |
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