[(4aS,10bR)-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl] thiocyanate;(4aR,5R,10bS)-9-propan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl) thiocyanate;9-propan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline

C93H98FN7O10S4 — CID 159720990

About [(4aS,10bR)-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl] thiocyanate;(4aR,5R,10bS)-9-propan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl) thiocyanate;9-propan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline

[(4aS,10bR)-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl] thiocyanate;(4aR,5R,10bS)-9-propan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl) thiocyanate;9-propan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline (PubChem CID 159720990) has the molecular formula C93H98FN7O10S4 and a molecular weight of 1621.11 g/mol. Its IUPAC name is [(4aS,10bR)-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl] thiocyanate;(4aR,5R,10bS)-9-propan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl) thiocyanate;9-propan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline.

Molecular Properties

• Compound Name: [(4aS,10bR)-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl] thiocyanate;(4aR,5R,10bS)-9-propan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl) thiocyanate;9-propan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline
• PubChem CID: 159720990
• Molecular Formula: C93H98FN7O10S4
• Molecular Weight: 1621.11 g/mol
• Exact Mass: 1619.62
• IUPAC Name: [(4aS,10bR)-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl] thiocyanate;(4aR,5R,10bS)-9-propan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl) thiocyanate;9-propan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline
• SMILES: CC(C)(C)c1ccc2c(c1)C1OCCOC1C(c1ccccc1F)N2.CC(C)c1ccc2c(c1)C1OCCOC1C(c1ccsc1)N2.CC(C)c1ccc2c(c1)[C@@H]1OCCO[C@@H]1[C@@H](c1ccsc1)N2.N#CSc1ccc2c(c1)C1OCCOC1C(c1ccccc1)N2.N#CSc1ccc2c(c1)[C@H]1OCCO[C@H]1C(c1ccccc1)N2
• InChI: InChI=1S/C21H24FNO2.2C18H16N2O2S.2C18H21NO2S/c1-21(2,3)13-8-9-17-15(12-13)19-20(25-11-10-24-19)18(23-17)14-6-4-5-7-16(14)22;2*19-11-23-13-6-7-15-14(10-13)17-18(22-9-8-21-17)16(20-15)12-4-2-1-3-5-12;2*1-11(2)12-3-4-15-14(9-12)17-18(21-7-6-20-17)16(19-15)13-5-8-22-10-13/h4-9,12,18-20,23H,10-11H2,1-3H3;2*1-7,10,16-18,20H,8-9H2;2*3-5,8-11,16-19H,6-7H2,1-2H3/t;16?,17-,18+;;16-,17+,18-;/m.1.1./s1
• InChIKey: NAAMXGZRZHKQMK-GBENYCHZSA-N
• XLogP: 21.50
• TPSA: 200.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 9
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1621.11
LogP ≤ 5	21.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4aS,10bR)-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl] thiocyanate;(4aR,5R,10bS)-9-propan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl) thiocyanate;9-propan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline?

The IUPAC name of [(4aS,10bR)-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl] thiocyanate;(4aR,5R,10bS)-9-propan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl) thiocyanate;9-propan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline (CID 159720990) is [(4aS,10bR)-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl] thiocyanate;(4aR,5R,10bS)-9-propan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl) thiocyanate;9-propan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline.

What is the SMILES notation for [(4aS,10bR)-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl] thiocyanate;(4aR,5R,10bS)-9-propan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl) thiocyanate;9-propan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline?

The canonical SMILES for [(4aS,10bR)-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl] thiocyanate;(4aR,5R,10bS)-9-propan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl) thiocyanate;9-propan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline is CC(C)(C)c1ccc2c(c1)C1OCCOC1C(c1ccccc1F)N2.CC(C)c1ccc2c(c1)C1OCCOC1C(c1ccsc1)N2.CC(C)c1ccc2c(c1)[C@@H]1OCCO[C@@H]1[C@@H](c1ccsc1)N2.N#CSc1ccc2c(c1)C1OCCOC1C(c1ccccc1)N2.N#CSc1ccc2c(c1)[C@H]1OCCO[C@H]1C(c1ccccc1)N2.

What is the InChIKey of [(4aS,10bR)-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl] thiocyanate;(4aR,5R,10bS)-9-propan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl) thiocyanate;9-propan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline?

The InChIKey is NAAMXGZRZHKQMK-GBENYCHZSA-N. The full InChI is InChI=1S/C21H24FNO2.2C18H16N2O2S.2C18H21NO2S/c1-21(2,3)13-8-9-17-15(12-13)19-20(25-11-10-24-19)18(23-17)14-6-4-5-7-16(14)22;2*19-11-23-13-6-7-15-14(10-13)17-18(22-9-8-21-17)16(20-15)12-4-2-1-3-5-12;2*1-11(2)12-3-4-15-14(9-12)17-18(21-7-6-20-17)16(19-15)13-5-8-22-10-13/h4-9,12,18-20,23H,10-11H2,1-3H3;2*1-7,10,16-18,20H,8-9H2;2*3-5,8-11,16-19H,6-7H2,1-2H3/t;16?,17-,18+;;16-,17+,18-;/m.1.1./s1.

What are the key properties of [(4aS,10bR)-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl] thiocyanate;(4aR,5R,10bS)-9-propan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl) thiocyanate;9-propan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline?

[(4aS,10bR)-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl] thiocyanate;(4aR,5R,10bS)-9-propan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl) thiocyanate;9-propan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline has a molecular weight of 1621.11 g/mol, XLogP of 21.50, 9 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,10bR)-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl] thiocyanate;(4aR,5R,10bS)-9-propan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-(2-fluorophenyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-9-yl) thiocyanate;9-propan-2-yl-5-thiophen-3-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline is sourced from PubChem (CID 159720990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).