O-ethyl [(1S,15S,19R,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]sulfanylmethanethioate

C22H28N2OS2 — CID 11773979

About O-ethyl [(1S,15S,19R,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]sulfanylmethanethioate

O-ethyl [(1S,15S,19R,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]sulfanylmethanethioate (PubChem CID 11773979) has the molecular formula C22H28N2OS2 and a molecular weight of 400.61 g/mol. Its IUPAC name is O-ethyl [(1S,15S,19R,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]sulfanylmethanethioate.

Molecular Properties

• Compound Name: O-ethyl [(1S,15S,19R,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]sulfanylmethanethioate
• PubChem CID: 11773979
• Molecular Formula: C22H28N2OS2
• Molecular Weight: 400.61 g/mol
• Exact Mass: 400.16
• IUPAC Name: O-ethyl [(1S,15S,19R,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]sulfanylmethanethioate
• SMILES: CCOC(=S)S[C@@H]1CCC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21
• InChI: InChI=1S/C22H28N2OS2/c1-2-25-22(26)27-20-9-5-6-14-13-24-11-10-16-15-7-3-4-8-18(15)23-21(16)19(24)12-17(14)20/h3-4,7-8,14,17,19-20,23H,2,5-6,9-13H2,1H3/t14-,17+,19+,20-/m1/s1
• InChIKey: PGVFKXYYEJXWLF-PEFDPPPMSA-N
• XLogP: 5.31
• TPSA: 28.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.61
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of O-ethyl [(1S,15S,19R,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]sulfanylmethanethioate?

The IUPAC name of O-ethyl [(1S,15S,19R,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]sulfanylmethanethioate (CID 11773979) is O-ethyl [(1S,15S,19R,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]sulfanylmethanethioate.

What is the SMILES notation for O-ethyl [(1S,15S,19R,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]sulfanylmethanethioate?

The canonical SMILES for O-ethyl [(1S,15S,19R,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]sulfanylmethanethioate is CCOC(=S)S[C@@H]1CCC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21.

What is the InChIKey of O-ethyl [(1S,15S,19R,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]sulfanylmethanethioate?

The InChIKey is PGVFKXYYEJXWLF-PEFDPPPMSA-N. The full InChI is InChI=1S/C22H28N2OS2/c1-2-25-22(26)27-20-9-5-6-14-13-24-11-10-16-15-7-3-4-8-18(15)23-21(16)19(24)12-17(14)20/h3-4,7-8,14,17,19-20,23H,2,5-6,9-13H2,1H3/t14-,17+,19+,20-/m1/s1.

What are the key properties of O-ethyl [(1S,15S,19R,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]sulfanylmethanethioate?

O-ethyl [(1S,15S,19R,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]sulfanylmethanethioate has a molecular weight of 400.61 g/mol, XLogP of 5.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for O-ethyl [(1S,15S,19R,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]sulfanylmethanethioate is sourced from PubChem (CID 11773979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).