ethanethioic S-acid;[(2S)-3-hydroxy-2-pentadecanoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen

C36H68O6S — CID 160762013

About ethanethioic S-acid;[(2S)-3-hydroxy-2-pentadecanoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen

ethanethioic S-acid;[(2S)-3-hydroxy-2-pentadecanoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen (PubChem CID 160762013) has the molecular formula C36H68O6S and a molecular weight of 629.00 g/mol. Its IUPAC name is ethanethioic S-acid;[(2S)-3-hydroxy-2-pentadecanoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen.

Molecular Properties

• Compound Name: ethanethioic S-acid;[(2S)-3-hydroxy-2-pentadecanoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen
• PubChem CID: 160762013
• Molecular Formula: C36H68O6S
• Molecular Weight: 629.00 g/mol
• Exact Mass: 628.47
• IUPAC Name: ethanethioic S-acid;[(2S)-3-hydroxy-2-pentadecanoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen
• SMILES: CC#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/C34H38O5.C2H4OS.13H2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(36)38-31-32(30-35)39-34(37)29-27-25-23-21-18-16-14-12-10-8-6-4-2;1-2(3)4;;;;;;;;;;;;;/h32,35H,4,6,8,10,12,14,16,18,21,23,25,27,29-31H2,1-2H3;1H3,(H,3,4);13*1H/t32-;;;;;;;;;;;;;;/m0............../s1
• InChIKey: RYEOGBYCLZCDQF-YVRWSWLLSA-N
• XLogP: 8.23
• TPSA: 89.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.00
LogP ≤ 5	8.23
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)-3-hydroxy-2-pentadecanoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen?

The IUPAC name of ethanethioic S-acid;[(2S)-3-hydroxy-2-pentadecanoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen (CID 160762013) is ethanethioic S-acid;[(2S)-3-hydroxy-2-pentadecanoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen.

What is the SMILES notation for ethanethioic S-acid;[(2S)-3-hydroxy-2-pentadecanoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen?

The canonical SMILES for ethanethioic S-acid;[(2S)-3-hydroxy-2-pentadecanoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen is CC#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)-3-hydroxy-2-pentadecanoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen?

The InChIKey is RYEOGBYCLZCDQF-YVRWSWLLSA-N. The full InChI is InChI=1S/C34H38O5.C2H4OS.13H2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(36)38-31-32(30-35)39-34(37)29-27-25-23-21-18-16-14-12-10-8-6-4-2;1-2(3)4;;;;;;;;;;;;;/h32,35H,4,6,8,10,12,14,16,18,21,23,25,27,29-31H2,1-2H3;1H3,(H,3,4);13*1H/t32-;;;;;;;;;;;;;;/m0............../s1.

What are the key properties of ethanethioic S-acid;[(2S)-3-hydroxy-2-pentadecanoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen?

ethanethioic S-acid;[(2S)-3-hydroxy-2-pentadecanoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen has a molecular weight of 629.00 g/mol, XLogP of 8.23, 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)-3-hydroxy-2-pentadecanoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen is sourced from PubChem (CID 160762013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).