ethanethioic S-acid;[(2S)-1-hydroxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] pentadecanoate;molecular hydrogen

C35H66O6S — CID 159988484

About ethanethioic S-acid;[(2S)-1-hydroxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] pentadecanoate;molecular hydrogen

ethanethioic S-acid;[(2S)-1-hydroxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] pentadecanoate;molecular hydrogen (PubChem CID 159988484) has the molecular formula C35H66O6S and a molecular weight of 614.97 g/mol. Its IUPAC name is ethanethioic S-acid;[(2S)-1-hydroxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] pentadecanoate;molecular hydrogen.

Molecular Properties

• Compound Name: ethanethioic S-acid;[(2S)-1-hydroxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] pentadecanoate;molecular hydrogen
• PubChem CID: 159988484
• Molecular Formula: C35H66O6S
• Molecular Weight: 614.97 g/mol
• Exact Mass: 614.46
• IUPAC Name: ethanethioic S-acid;[(2S)-1-hydroxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] pentadecanoate;molecular hydrogen
• SMILES: C#CC#CC#CC#CC#CC#CC#CC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCC.CC(=O)S.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C33H36O5.C2H4OS.13H2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(35)37-30-31(29-34)38-33(36)28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2(3)4;;;;;;;;;;;;;/h1,31,34H,4,6,8,10,12,14,16,18,20,22,24,26,28-30H2,2H3;1H3,(H,3,4);13*1H/t31-;;;;;;;;;;;;;;/m0............../s1
• InChIKey: OGQFLLKOGOFRQP-KKNOUABBSA-N
• XLogP: 7.84
• TPSA: 89.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.97
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethanethioic S-acid;[(2S)-1-hydroxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] pentadecanoate;molecular hydrogen?

The IUPAC name of ethanethioic S-acid;[(2S)-1-hydroxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] pentadecanoate;molecular hydrogen (CID 159988484) is ethanethioic S-acid;[(2S)-1-hydroxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] pentadecanoate;molecular hydrogen.

What is the SMILES notation for ethanethioic S-acid;[(2S)-1-hydroxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] pentadecanoate;molecular hydrogen?

The canonical SMILES for ethanethioic S-acid;[(2S)-1-hydroxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] pentadecanoate;molecular hydrogen is C#CC#CC#CC#CC#CC#CC#CC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCC.CC(=O)S.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of ethanethioic S-acid;[(2S)-1-hydroxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] pentadecanoate;molecular hydrogen?

The InChIKey is OGQFLLKOGOFRQP-KKNOUABBSA-N. The full InChI is InChI=1S/C33H36O5.C2H4OS.13H2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(35)37-30-31(29-34)38-33(36)28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2(3)4;;;;;;;;;;;;;/h1,31,34H,4,6,8,10,12,14,16,18,20,22,24,26,28-30H2,2H3;1H3,(H,3,4);13*1H/t31-;;;;;;;;;;;;;;/m0............../s1.

What are the key properties of ethanethioic S-acid;[(2S)-1-hydroxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] pentadecanoate;molecular hydrogen?

ethanethioic S-acid;[(2S)-1-hydroxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] pentadecanoate;molecular hydrogen has a molecular weight of 614.97 g/mol, XLogP of 7.84, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethanethioic S-acid;[(2S)-1-hydroxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] pentadecanoate;molecular hydrogen is sourced from PubChem (CID 159988484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).