(7S)-7-(2-cyclohexylethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(7R)-7-(2-cyclohexylethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(1S)-1-cyclohexyl-2-[(7R)-3-thia-8,10-diazatricyclo[6.3.0.02,6]undeca-1(11),2(6),4,9-tetraen-7-yl]ethanol;(1S)-1-cyclohexyl-2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1R)-1-cyclohexyl-2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1S)-1-cyclohexyl-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1R)-1-cyclohexyl-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol

C132H160N18O7S9 — CID 162266425

IUPAC(7S)-7-(2-cyclohexylethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(7R)-7-(2-cyclohexylethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(1S)-1-cyclohexyl-2-[(7R)-3-thia-8,10-diazatricyclo[6.3.0.02,6]undeca-1(11),2(6),4,9-tetraen-7-yl]ethanol;(1S)-1-cyclohexyl-2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1R)-1-cyclohexyl-2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1S)-1-cyclohexyl-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1R)-1-cyclohexyl-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol
SMILESOCC[C@@H]1c2sccc2-c2cncn21.OCC[C@H]1c2sccc2-c2cncn21.O[C@@H](C[C@@H]1c2ccsc2-c2cncn21)C1CCCCC1.O[C@@H](C[C@@H]1c2sccc2-c2cncn21)C1CCCCC1.O[C@@H](C[C@H]1c2sccc2-c2cncn21)C1CCCCC1.O[C@H](C[C@@H]1c2sccc2-c2cncn21)C1CCCCC1.O[C@H](C[C@H]1c2sccc2-c2cncn21)C1CCCCC1.c1cc2c(s1)[C@@H](CCC1CCCCC1)n1cncc1-2.c1cc2c(s1)[C@H](CCC1CCCCC1)n1cncc1-2
InChIInChI=1S/5C16H20N2OS.2C16H20N2S.2C10H10N2OS/c4*19-15(11-4-2-1-3-5-11)8-13-16-12(6-7-20-16)14-9-17-10-18(13)14;19-15(11-4-2-1-3-5-11)8-13-12-6-7-20-16(12)14-9-17-10-18(13)14;2*1-2-4-12(5-3-1)6-7-14-16-13(8-9-19-16)15-10-17-11-18(14)15;2*13-3-1-8-10-7(2-4-14-10)9-5-11-6-12(8)9/h5*6-7,9-11,13,15,19H,1-5,8H2;2*8-12,14H,1-7H2;2*2,4-6,8,13H,1,3H2/t2*13-,15+;2*13-,15-;13-,15+;2*14-;2*8-/m101011010/s1
InChIKeyZZYSXGRYNNNDMY-XEUPXNMJSA-N
MW2399.45 g/mol
LogP32.77
Rot. Bonds25

About (7S)-7-(2-cyclohexylethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(7R)-7-(2-cyclohexylethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(1S)-1-cyclohexyl-2-[(7R)-3-thia-8,10-diazatricyclo[6.3.0.02,6]undeca-1(11),2(6),4,9-tetraen-7-yl]ethanol;(1S)-1-cyclohexyl-2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1R)-1-cyclohexyl-2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1S)-1-cyclohexyl-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1R)-1-cyclohexyl-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol

(7S)-7-(2-cyclohexylethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(7R)-7-(2-cyclohexylethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(1S)-1-cyclohexyl-2-[(7R)-3-thia-8,10-diazatricyclo[6.3.0.02,6]undeca-1(11),2(6),4,9-tetraen-7-yl]ethanol;(1S)-1-cyclohexyl-2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1R)-1-cyclohexyl-2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1S)-1-cyclohexyl-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1R)-1-cyclohexyl-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol (PubChem CID 162266425) has the molecular formula C132H160N18O7S9 and a molecular weight of 2399.45 g/mol. Its IUPAC name is (7S)-7-(2-cyclohexylethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(7R)-7-(2-cyclohexylethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(1S)-1-cyclohexyl-2-[(7R)-3-thia-8,10-diazatricyclo[6.3.0.02,6]undeca-1(11),2(6),4,9-tetraen-7-yl]ethanol;(1S)-1-cyclohexyl-2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1R)-1-cyclohexyl-2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1S)-1-cyclohexyl-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1R)-1-cyclohexyl-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol.

Molecular Properties

Compound Name(7S)-7-(2-cyclohexylethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(7R)-7-(2-cyclohexylethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(1S)-1-cyclohexyl-2-[(7R)-3-thia-8,10-diazatricyclo[6.3.0.02,6]undeca-1(11),2(6),4,9-tetraen-7-yl]ethanol;(1S)-1-cyclohexyl-2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1R)-1-cyclohexyl-2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1S)-1-cyclohexyl-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1R)-1-cyclohexyl-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol
PubChem CID162266425
Molecular FormulaC132H160N18O7S9
Molecular Weight2399.45 g/mol
Exact Mass2397.02
IUPAC Name(7S)-7-(2-cyclohexylethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(7R)-7-(2-cyclohexylethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(1S)-1-cyclohexyl-2-[(7R)-3-thia-8,10-diazatricyclo[6.3.0.02,6]undeca-1(11),2(6),4,9-tetraen-7-yl]ethanol;(1S)-1-cyclohexyl-2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1R)-1-cyclohexyl-2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1S)-1-cyclohexyl-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1R)-1-cyclohexyl-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol
SMILESOCC[C@@H]1c2sccc2-c2cncn21.OCC[C@H]1c2sccc2-c2cncn21.O[C@@H](C[C@@H]1c2ccsc2-c2cncn21)C1CCCCC1.O[C@@H](C[C@@H]1c2sccc2-c2cncn21)C1CCCCC1.O[C@@H](C[C@H]1c2sccc2-c2cncn21)C1CCCCC1.O[C@H](C[C@@H]1c2sccc2-c2cncn21)C1CCCCC1.O[C@H](C[C@H]1c2sccc2-c2cncn21)C1CCCCC1.c1cc2c(s1)[C@@H](CCC1CCCCC1)n1cncc1-2.c1cc2c(s1)[C@H](CCC1CCCCC1)n1cncc1-2
InChIInChI=1S/5C16H20N2OS.2C16H20N2S.2C10H10N2OS/c4*19-15(11-4-2-1-3-5-11)8-13-16-12(6-7-20-16)14-9-17-10-18(13)14;19-15(11-4-2-1-3-5-11)8-13-12-6-7-20-16(12)14-9-17-10-18(13)14;2*1-2-4-12(5-3-1)6-7-14-16-13(8-9-19-16)15-10-17-11-18(14)15;2*13-3-1-8-10-7(2-4-14-10)9-5-11-6-12(8)9/h5*6-7,9-11,13,15,19H,1-5,8H2;2*8-12,14H,1-7H2;2*2,4-6,8,13H,1,3H2/t2*13-,15+;2*13-,15-;13-,15+;2*14-;2*8-/m101011010/s1
InChIKeyZZYSXGRYNNNDMY-XEUPXNMJSA-N
XLogP32.77
TPSA301.99 Ų
H-Bond Donors7
H-Bond Acceptors34
Rotatable Bonds25
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002399.45
LogP ≤ 532.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1034

Analyze (7S)-7-(2-cyclohexylethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(7R)-7-(2-cyclohexylethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(1S)-1-cyclohexyl-2-[(7R)-3-thia-8,10-diazatricyclo[6.3.0.02,6]undeca-1(11),2(6),4,9-tetraen-7-yl]ethanol;(1S)-1-cyclohexyl-2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1R)-1-cyclohexyl-2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1S)-1-cyclohexyl-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1R)-1-cyclohexyl-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2-cyclohexylethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(7R)-7-(2-cyclohexylethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(1S)-1-cyclohexyl-2-[(7R)-3-thia-8,10-diazatricyclo[6.3.0.02,6]undeca-1(11),2(6),4,9-tetraen-7-yl]ethanol;(1S)-1-cyclohexyl-2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1R)-1-cyclohexyl-2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1S)-1-cyclohexyl-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1R)-1-cyclohexyl-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol?
The IUPAC name of (7S)-7-(2-cyclohexylethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(7R)-7-(2-cyclohexylethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(1S)-1-cyclohexyl-2-[(7R)-3-thia-8,10-diazatricyclo[6.3.0.02,6]undeca-1(11),2(6),4,9-tetraen-7-yl]ethanol;(1S)-1-cyclohexyl-2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1R)-1-cyclohexyl-2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1S)-1-cyclohexyl-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1R)-1-cyclohexyl-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol (CID 162266425) is (7S)-7-(2-cyclohexylethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(7R)-7-(2-cyclohexylethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(1S)-1-cyclohexyl-2-[(7R)-3-thia-8,10-diazatricyclo[6.3.0.02,6]undeca-1(11),2(6),4,9-tetraen-7-yl]ethanol;(1S)-1-cyclohexyl-2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1R)-1-cyclohexyl-2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1S)-1-cyclohexyl-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1R)-1-cyclohexyl-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol.
What is the SMILES notation for (7S)-7-(2-cyclohexylethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(7R)-7-(2-cyclohexylethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(1S)-1-cyclohexyl-2-[(7R)-3-thia-8,10-diazatricyclo[6.3.0.02,6]undeca-1(11),2(6),4,9-tetraen-7-yl]ethanol;(1S)-1-cyclohexyl-2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1R)-1-cyclohexyl-2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1S)-1-cyclohexyl-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1R)-1-cyclohexyl-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol?
The canonical SMILES for (7S)-7-(2-cyclohexylethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(7R)-7-(2-cyclohexylethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(1S)-1-cyclohexyl-2-[(7R)-3-thia-8,10-diazatricyclo[6.3.0.02,6]undeca-1(11),2(6),4,9-tetraen-7-yl]ethanol;(1S)-1-cyclohexyl-2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1R)-1-cyclohexyl-2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1S)-1-cyclohexyl-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1R)-1-cyclohexyl-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol is OCC[C@@H]1c2sccc2-c2cncn21.OCC[C@H]1c2sccc2-c2cncn21.O[C@@H](C[C@@H]1c2ccsc2-c2cncn21)C1CCCCC1.O[C@@H](C[C@@H]1c2sccc2-c2cncn21)C1CCCCC1.O[C@@H](C[C@H]1c2sccc2-c2cncn21)C1CCCCC1.O[C@H](C[C@@H]1c2sccc2-c2cncn21)C1CCCCC1.O[C@H](C[C@H]1c2sccc2-c2cncn21)C1CCCCC1.c1cc2c(s1)[C@@H](CCC1CCCCC1)n1cncc1-2.c1cc2c(s1)[C@H](CCC1CCCCC1)n1cncc1-2.
What is the InChIKey of (7S)-7-(2-cyclohexylethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(7R)-7-(2-cyclohexylethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(1S)-1-cyclohexyl-2-[(7R)-3-thia-8,10-diazatricyclo[6.3.0.02,6]undeca-1(11),2(6),4,9-tetraen-7-yl]ethanol;(1S)-1-cyclohexyl-2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1R)-1-cyclohexyl-2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1S)-1-cyclohexyl-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1R)-1-cyclohexyl-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol?
The InChIKey is ZZYSXGRYNNNDMY-XEUPXNMJSA-N. The full InChI is InChI=1S/5C16H20N2OS.2C16H20N2S.2C10H10N2OS/c4*19-15(11-4-2-1-3-5-11)8-13-16-12(6-7-20-16)14-9-17-10-18(13)14;19-15(11-4-2-1-3-5-11)8-13-12-6-7-20-16(12)14-9-17-10-18(13)14;2*1-2-4-12(5-3-1)6-7-14-16-13(8-9-19-16)15-10-17-11-18(14)15;2*13-3-1-8-10-7(2-4-14-10)9-5-11-6-12(8)9/h5*6-7,9-11,13,15,19H,1-5,8H2;2*8-12,14H,1-7H2;2*2,4-6,8,13H,1,3H2/t2*13-,15+;2*13-,15-;13-,15+;2*14-;2*8-/m101011010/s1.
What are the key properties of (7S)-7-(2-cyclohexylethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(7R)-7-(2-cyclohexylethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(1S)-1-cyclohexyl-2-[(7R)-3-thia-8,10-diazatricyclo[6.3.0.02,6]undeca-1(11),2(6),4,9-tetraen-7-yl]ethanol;(1S)-1-cyclohexyl-2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1R)-1-cyclohexyl-2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1S)-1-cyclohexyl-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1R)-1-cyclohexyl-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol?
(7S)-7-(2-cyclohexylethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(7R)-7-(2-cyclohexylethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(1S)-1-cyclohexyl-2-[(7R)-3-thia-8,10-diazatricyclo[6.3.0.02,6]undeca-1(11),2(6),4,9-tetraen-7-yl]ethanol;(1S)-1-cyclohexyl-2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1R)-1-cyclohexyl-2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1S)-1-cyclohexyl-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1R)-1-cyclohexyl-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol has a molecular weight of 2399.45 g/mol, XLogP of 32.77, 25 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(2-cyclohexylethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(7R)-7-(2-cyclohexylethyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene;(1S)-1-cyclohexyl-2-[(7R)-3-thia-8,10-diazatricyclo[6.3.0.02,6]undeca-1(11),2(6),4,9-tetraen-7-yl]ethanol;(1S)-1-cyclohexyl-2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1R)-1-cyclohexyl-2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1S)-1-cyclohexyl-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;(1R)-1-cyclohexyl-2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;2-[(7S)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol;2-[(7R)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraen-7-yl]ethanol is sourced from PubChem (CID 162266425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).