ethanethioic S-acid;[(2S)-1-hydroxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tridecanoate;molecular hydrogen

C31H58O6S — CID 161384016

About ethanethioic S-acid;[(2S)-1-hydroxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tridecanoate;molecular hydrogen

ethanethioic S-acid;[(2S)-1-hydroxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tridecanoate;molecular hydrogen (PubChem CID 161384016) has the molecular formula C31H58O6S and a molecular weight of 558.87 g/mol. Its IUPAC name is ethanethioic S-acid;[(2S)-1-hydroxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tridecanoate;molecular hydrogen.

Molecular Properties

• Compound Name: ethanethioic S-acid;[(2S)-1-hydroxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tridecanoate;molecular hydrogen
• PubChem CID: 161384016
• Molecular Formula: C31H58O6S
• Molecular Weight: 558.87 g/mol
• Exact Mass: 558.40
• IUPAC Name: ethanethioic S-acid;[(2S)-1-hydroxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tridecanoate;molecular hydrogen
• SMILES: C#CC#CC#CC#CC#CC#CC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCC.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]
• InChI: InChI=1S/C29H32O5.C2H4OS.11H2/c1-3-5-7-9-11-13-15-17-19-21-23-28(31)33-26-27(25-30)34-29(32)24-22-20-18-16-14-12-10-8-6-4-2;1-2(3)4;;;;;;;;;;;/h1,27,30H,4,6,8,10,12,14,16,18,20,22,24-26H2,2H3;1H3,(H,3,4);11*1H/t27-;;;;;;;;;;;;/m0............/s1
• InChIKey: VSCCTKCYKYRSSS-XYRAXLIZSA-N
• XLogP: 6.56
• TPSA: 89.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.87
LogP ≤ 5	6.56
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-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tridecanoate;molecular hydrogen?

The IUPAC name of ethanethioic S-acid;[(2S)-1-hydroxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tridecanoate;molecular hydrogen (CID 161384016) is ethanethioic S-acid;[(2S)-1-hydroxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tridecanoate;molecular hydrogen.

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

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

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

The InChIKey is VSCCTKCYKYRSSS-XYRAXLIZSA-N. The full InChI is InChI=1S/C29H32O5.C2H4OS.11H2/c1-3-5-7-9-11-13-15-17-19-21-23-28(31)33-26-27(25-30)34-29(32)24-22-20-18-16-14-12-10-8-6-4-2;1-2(3)4;;;;;;;;;;;/h1,27,30H,4,6,8,10,12,14,16,18,20,22,24-26H2,2H3;1H3,(H,3,4);11*1H/t27-;;;;;;;;;;;;/m0............/s1.

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

ethanethioic S-acid;[(2S)-1-hydroxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tridecanoate;molecular hydrogen has a molecular weight of 558.87 g/mol, XLogP of 6.56, 15 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-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tridecanoate;molecular hydrogen is sourced from PubChem (CID 161384016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).