[2-(3-hydroxybutoxy)-3-[3-[methyl-bis[(trimethyl-λ4-sulfanyl)oxy]-λ4-sulfanyl]propoxy]propyl] 2-methylprop-2-enoate;propane

C24H54O7S3 — CID 142987678

About [2-(3-hydroxybutoxy)-3-[3-[methyl-bis[(trimethyl-λ4-sulfanyl)oxy]-λ4-sulfanyl]propoxy]propyl] 2-methylprop-2-enoate;propane

[2-(3-hydroxybutoxy)-3-[3-[methyl-bis[(trimethyl-λ4-sulfanyl)oxy]-λ4-sulfanyl]propoxy]propyl] 2-methylprop-2-enoate;propane (PubChem CID 142987678) has the molecular formula C24H54O7S3 and a molecular weight of 550.89 g/mol. Its IUPAC name is [2-(3-hydroxybutoxy)-3-[3-[methyl-bis[(trimethyl-λ4-sulfanyl)oxy]-λ4-sulfanyl]propoxy]propyl] 2-methylprop-2-enoate;propane.

Molecular Properties

• Compound Name: [2-(3-hydroxybutoxy)-3-[3-[methyl-bis[(trimethyl-λ4-sulfanyl)oxy]-λ4-sulfanyl]propoxy]propyl] 2-methylprop-2-enoate;propane
• PubChem CID: 142987678
• Molecular Formula: C24H54O7S3
• Molecular Weight: 550.89 g/mol
• Exact Mass: 550.30
• IUPAC Name: [2-(3-hydroxybutoxy)-3-[3-[methyl-bis[(trimethyl-λ4-sulfanyl)oxy]-λ4-sulfanyl]propoxy]propyl] 2-methylprop-2-enoate;propane
• SMILES: C=C(C)C(=O)OCC(COCCCS(C)(OS(C)(C)C)OS(C)(C)C)OCCC(C)O.CCC
• InChI: InChI=1S/C21H46O7S3.C3H8/c1-18(2)21(23)26-17-20(25-14-12-19(3)22)16-24-13-11-15-31(10,27-29(4,5)6)28-30(7,8)9;1-3-2/h19-20,22H,1,11-17H2,2-10H3;3H2,1-2H3
• InChIKey: MRRCRIJQKBSQPG-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.89
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(3-hydroxybutoxy)-3-[3-[methyl-bis[(trimethyl-λ4-sulfanyl)oxy]-λ4-sulfanyl]propoxy]propyl] 2-methylprop-2-enoate;propane?

The IUPAC name of [2-(3-hydroxybutoxy)-3-[3-[methyl-bis[(trimethyl-λ4-sulfanyl)oxy]-λ4-sulfanyl]propoxy]propyl] 2-methylprop-2-enoate;propane (CID 142987678) is [2-(3-hydroxybutoxy)-3-[3-[methyl-bis[(trimethyl-λ4-sulfanyl)oxy]-λ4-sulfanyl]propoxy]propyl] 2-methylprop-2-enoate;propane.

What is the SMILES notation for [2-(3-hydroxybutoxy)-3-[3-[methyl-bis[(trimethyl-λ4-sulfanyl)oxy]-λ4-sulfanyl]propoxy]propyl] 2-methylprop-2-enoate;propane?

The canonical SMILES for [2-(3-hydroxybutoxy)-3-[3-[methyl-bis[(trimethyl-λ4-sulfanyl)oxy]-λ4-sulfanyl]propoxy]propyl] 2-methylprop-2-enoate;propane is C=C(C)C(=O)OCC(COCCCS(C)(OS(C)(C)C)OS(C)(C)C)OCCC(C)O.CCC.

What is the InChIKey of [2-(3-hydroxybutoxy)-3-[3-[methyl-bis[(trimethyl-λ4-sulfanyl)oxy]-λ4-sulfanyl]propoxy]propyl] 2-methylprop-2-enoate;propane?

The InChIKey is MRRCRIJQKBSQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46O7S3.C3H8/c1-18(2)21(23)26-17-20(25-14-12-19(3)22)16-24-13-11-15-31(10,27-29(4,5)6)28-30(7,8)9;1-3-2/h19-20,22H,1,11-17H2,2-10H3;3H2,1-2H3.

What are the key properties of [2-(3-hydroxybutoxy)-3-[3-[methyl-bis[(trimethyl-λ4-sulfanyl)oxy]-λ4-sulfanyl]propoxy]propyl] 2-methylprop-2-enoate;propane?

[2-(3-hydroxybutoxy)-3-[3-[methyl-bis[(trimethyl-λ4-sulfanyl)oxy]-λ4-sulfanyl]propoxy]propyl] 2-methylprop-2-enoate;propane has a molecular weight of 550.89 g/mol, XLogP of 5.60, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-hydroxybutoxy)-3-[3-[methyl-bis[(trimethyl-λ4-sulfanyl)oxy]-λ4-sulfanyl]propoxy]propyl] 2-methylprop-2-enoate;propane is sourced from PubChem (CID 142987678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).