1-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-1-ol;sulfane

C20H31N3O2S2 — CID 160765670

About 1-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-1-ol;sulfane

1-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-1-ol;sulfane (PubChem CID 160765670) has the molecular formula C20H31N3O2S2 and a molecular weight of 409.62 g/mol. Its IUPAC name is 1-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-1-ol;sulfane.

Molecular Properties

• Compound Name: 1-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-1-ol;sulfane
• PubChem CID: 160765670
• Molecular Formula: C20H31N3O2S2
• Molecular Weight: 409.62 g/mol
• Exact Mass: 409.19
• IUPAC Name: 1-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-1-ol;sulfane
• SMILES: CCC(O)[C@H]1CCc2sc3ncnc(OC4CCC(N(C)C)CC4)c3c21.S
• InChI: InChI=1S/C20H29N3O2S.H2S/c1-4-15(24)14-9-10-16-17(14)18-19(21-11-22-20(18)26-16)25-13-7-5-12(6-8-13)23(2)3;/h11-15,24H,4-10H2,1-3H3;1H2/t12?,13?,14-,15?;/m1./s1
• InChIKey: RYQQKRVKONJXRC-IKHDNZMTSA-N
• XLogP: 3.86
• TPSA: 58.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.62
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-1-ol;sulfane?

The IUPAC name of 1-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-1-ol;sulfane (CID 160765670) is 1-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-1-ol;sulfane.

What is the SMILES notation for 1-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-1-ol;sulfane?

The canonical SMILES for 1-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-1-ol;sulfane is CCC(O)[C@H]1CCc2sc3ncnc(OC4CCC(N(C)C)CC4)c3c21.S.

What is the InChIKey of 1-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-1-ol;sulfane?

The InChIKey is RYQQKRVKONJXRC-IKHDNZMTSA-N. The full InChI is InChI=1S/C20H29N3O2S.H2S/c1-4-15(24)14-9-10-16-17(14)18-19(21-11-22-20(18)26-16)25-13-7-5-12(6-8-13)23(2)3;/h11-15,24H,4-10H2,1-3H3;1H2/t12?,13?,14-,15?;/m1./s1.

What are the key properties of 1-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-1-ol;sulfane?

1-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-1-ol;sulfane has a molecular weight of 409.62 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-1-ol;sulfane is sourced from PubChem (CID 160765670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).