USD $9.00-99.00 / Kilogram
USD $6.00-9.00 / Gram
USD $2.00-10.00 / Kilogram
USD $2.00-10.00 / Kilogram
USD $2.00-10.00 / Kilogram
USD $100.00-150.00 / Kilogram
USD $2.00-10.00 / Kilogram
USD $6.00-10.00 / Kilogram
【name】
1,4-dithiaspiro[4.5]dec-8-yl benzoate
【iupac name】
1,4-dithiaspiro[4.5]decan-8-yl benzoate
【cas registry number】
54531-77-0
【synonyms】
1,4-dithiaspiro[4.5]decan-8-ol, benzoate
【molecular formula】
c15h18o2s2 (products with the same molecular formula)
【molecular weight】
294.43222
【inchi】
inchi=1/c15h18o2s2/c16-14(12-4-2-1-3-5-12)17-13-6-8-15(9-7-13)18-10-11-19-15/h1-5,13h,6-11h2
【canonical smiles】
c1cc2(ccc1oc(=o)c3=cc=cc=c3)sccs2
【mol file】
54531-77-0.mol
chemical and physical properties
【density】
1.26 g/cm3
【boiling point】
437.2 °c at 760 mmhg
【refractive index】
1.625
【flash point】
215.3 °c
【computed properties】
molecular weight:294.43222 [g/mol]
molecular formula:c15h18o2s2
xlogp3-aa:4.1
h-bond donor:0
h-bond acceptor:4
rotatable bond count:3
exact mass:294.074821
monoisotopic mass:294.074821
topological polar surface area:76.9
heavy atom count:19
formal charge:0
complexity:310
isotope atom count:0
defined atom stereocenter count:0
undefined atom stereocenter count:0
defined bond stereocenter count:0
undefined bond stereocenter count:0
covalently-bonded unit count:1
feature 3d acceptor count:1
feature 3d ring count:3
effective rotor count:4.8
conformer sampling rmsd:0.6
cid conformer count:64