(S)-Monastrol

Molecule SVG Image

Properties Simple | Detailed

Formula C14H16N2O3S
IUPAC Name ethyl (4s)-4-(3-hydroxyphenyl)-6-methyl-2-thioxo-3,4-dihydro-1h-pyrimidine-5-carboxylate
Molecular Mass 292.353 g·mol−1
Heat of Formation -381.0 ± 16.7 kJ·mol−1
Dipole Moment 6.15 ± 1.08 D
Volume 343.93 Å 3
Surface Area 292.98 Å 2
HOMO Energy -8.61 ± 0.55 eV
LUMO Energy -0.74 ± eV
Point Group Symmetry C1
Synonyms
  • (4s)-4-(3-hydroxyphenyl)-6-methyl-2-thioxo-3,4-dihydro-1h-pyrimidine-5-carboxylic acid ethyl ester
  • (4s)-monastrol
  • 5-pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-4-(3-hydroxyphenyl)-6-methyl-2-thioxo-, ethyl ester, (4s)-
  • 5-pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-4-(3-hydroxyphenyl)-6-methyl-2-thioxo-, ethyl ester, (4s)- (9ci)
  • ethyl (4s)-4-(3-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1h-pyrimidine-5-carboxylate
  • ethyl (4s)-4-(3-hydroxyphenyl)-6-methyl-2-thioxo-3,4-dihydro-1h-pyrimidine-5-carboxylate
  • ethyl 4-(3-hydroxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
  • group iii compounds: 10
  • nat
CAS Number(s)
  • 254753-54-3
InChIKey LOBCDGHHHHGHFA-LBPRGKRZSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H S C O N