identification and related records
【name】
2-(ethylsulfanyl)-6-oxo-3,6-dihydropyrimidine-4-carbaldehyde - ethanol (1:1)
【cas registry number】
5337-13-3
【synonyms】
2-(ethylsulfanyl)-6-oxo-3,6-dihydropyrimidine-4-carbaldehyde- ethanol(1:1)
nsc413
ac1q6pok
ac1l56hl
nsc-413
ar-1c9265
ethanol
2-ethylsulfanyl-4-oxo-1h-pyrimidine-6-carbaldehyde
2-(ethylthio)-6-hydroxy-4-pyrimidinecarboxaldehyde compd with ethanol (1:1)
【molecular formula】
c9h14n2o3s (products with the same molecular formula)
【molecular weight】
230.2841
【inchi】
inchi=1/c7h8n2o2s.c2h6o/c1-2-12-7-8-5(4-10)3-6(11)9-7;1-2-3/h3-4h,2h2,1h3,(h,8,9,11);3h,2h2,1h3
【canonical smiles】
cco.ccsc1=nc(=o)c=c(n1)c=o
【mol file】
5337-13-3.mol
chemical and physical properties
【boiling point】
327.4°c at 760 mmhg
【flash point】
151.8°c
【computed properties】
molecular weight:230.28406 [g/mol]
molecular formula:c9h14n2o3s
h-bond donor:2
h-bond acceptor:4
rotatable bond count:3
tautomer count:3
exact mass:230.072513
monoisotopic mass:230.072513
topological polar surface area:104
heavy atom count:15
formal charge:0
complexity:273
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:2