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138426-81-0 | 4H-Pyran-4-one, 5-hydroxy-2-[(octylthio)methyl]-
CAS No: 138426-81-0 Catalog No: AG00193I MDL No:
Product Description
Catalog Number:
AG00193I
Chemical Name:
4H-Pyran-4-one, 5-hydroxy-2-[(octylthio)methyl]-
CAS Number:
138426-81-0
Molecular Formula:
C14H22O3S
Molecular Weight:
270.3877
IUPAC Name:
5-hydroxy-2-(octylsulfanylmethyl)pyran-4-one
InChI:
InChI=1S/C14H22O3S/c1-2-3-4-5-6-7-8-18-11-12-9-13(15)14(16)10-17-12/h9-10,16H,2-8,11H2,1H3
InChI Key:
XLEDXHZBLXMDOX-UHFFFAOYSA-N
SMILES:
CCCCCCCCSCc1occ(c(=O)c1)O
Properties
Complexity:
321
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
270.129g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
270.387g/mol
Monoisotopic Mass:
270.129g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
71.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
Literature
| Title | Journal |
|---|---|
| Kojyl thioether derivatives having both tyrosinase inhibitory and anti-inflammatory properties. | Bioorganic & medicinal chemistry letters 20101115 |
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