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

C35H66O6S — CID 158408473

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

ethanethioic S-acid;[(2S)-1-hydroxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] hexadecanoate;molecular hydrogen (PubChem CID 158408473) 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-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] hexadecanoate;molecular hydrogen.

Molecular Properties

• Compound Name: ethanethioic S-acid;[(2S)-1-hydroxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] hexadecanoate;molecular hydrogen
• PubChem CID: 158408473
• Molecular Formula: C35H66O6S
• Molecular Weight: 614.97 g/mol
• Exact Mass: 614.46
• IUPAC Name: ethanethioic S-acid;[(2S)-1-hydroxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] hexadecanoate;molecular hydrogen
• SMILES: CC#CC#CC#CC#CC#CC#CC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC.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/C33H40O5.C2H4OS.11H2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(36)38-31(29-34)30-37-32(35)27-25-23-21-19-17-14-12-10-8-6-4-2;1-2(3)4;;;;;;;;;;;/h31,34H,3,5,7,9,11,13,15-16,18,20,22,24,26,28-30H2,1-2H3;1H3,(H,3,4);11*1H/t31-;;;;;;;;;;;;/m0............/s1
• InChIKey: GYZNQZUTFHWXDO-FGYSKELRSA-N
• XLogP: 8.12
• TPSA: 89.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.97
LogP ≤ 5	8.12
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-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] hexadecanoate;molecular hydrogen?

The IUPAC name of ethanethioic S-acid;[(2S)-1-hydroxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] hexadecanoate;molecular hydrogen (CID 158408473) is ethanethioic S-acid;[(2S)-1-hydroxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] hexadecanoate;molecular hydrogen.

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

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

The InChIKey is GYZNQZUTFHWXDO-FGYSKELRSA-N. The full InChI is InChI=1S/C33H40O5.C2H4OS.11H2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(36)38-31(29-34)30-37-32(35)27-25-23-21-19-17-14-12-10-8-6-4-2;1-2(3)4;;;;;;;;;;;/h31,34H,3,5,7,9,11,13,15-16,18,20,22,24,26,28-30H2,1-2H3;1H3,(H,3,4);11*1H/t31-;;;;;;;;;;;;/m0............/s1.

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

ethanethioic S-acid;[(2S)-1-hydroxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] hexadecanoate;molecular hydrogen has a molecular weight of 614.97 g/mol, XLogP of 8.12, 18 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-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] hexadecanoate;molecular hydrogen is sourced from PubChem (CID 158408473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).