2-[(2,6-dihexylthiopyran-4-ylidene)methyl]-5-[(2,6-dihexylthiopyrylium-4-yl)methylidene]-3,4-dioxocyclopenten-1-olate

C41H58O3S2 — CID 58925424

About 2-[(2,6-dihexylthiopyran-4-ylidene)methyl]-5-[(2,6-dihexylthiopyrylium-4-yl)methylidene]-3,4-dioxocyclopenten-1-olate

2-[(2,6-dihexylthiopyran-4-ylidene)methyl]-5-[(2,6-dihexylthiopyrylium-4-yl)methylidene]-3,4-dioxocyclopenten-1-olate (PubChem CID 58925424) has the molecular formula C41H58O3S2 and a molecular weight of 663.05 g/mol. Its IUPAC name is 2-[(2,6-dihexylthiopyran-4-ylidene)methyl]-5-[(2,6-dihexylthiopyrylium-4-yl)methylidene]-3,4-dioxocyclopenten-1-olate.

Molecular Properties

• Compound Name: 2-[(2,6-dihexylthiopyran-4-ylidene)methyl]-5-[(2,6-dihexylthiopyrylium-4-yl)methylidene]-3,4-dioxocyclopenten-1-olate
• PubChem CID: 58925424
• Molecular Formula: C41H58O3S2
• Molecular Weight: 663.05 g/mol
• Exact Mass: 662.38
• IUPAC Name: 2-[(2,6-dihexylthiopyran-4-ylidene)methyl]-5-[(2,6-dihexylthiopyrylium-4-yl)methylidene]-3,4-dioxocyclopenten-1-olate
• SMILES: CCCCCCC1=CC(=CC2=C([O-])C(=Cc3cc(CCCCCC)[s+]c(CCCCCC)c3)C(=O)C2=O)C=C(CCCCCC)S1
• InChI: InChI=1S/C41H58O3S2/c1-5-9-13-17-21-33-25-31(26-34(45-33)22-18-14-10-6-2)29-37-39(42)38(41(44)40(37)43)30-32-27-35(23-19-15-11-7-3)46-36(28-32)24-20-16-12-8-4/h25-30H,5-24H2,1-4H3
• InChIKey: DAHOJWPFULTZGK-UHFFFAOYSA-N
• XLogP: 11.81
• TPSA: 57.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 22
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.05
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dihexylthiopyran-4-ylidene)methyl]-5-[(2,6-dihexylthiopyrylium-4-yl)methylidene]-3,4-dioxocyclopenten-1-olate?

The IUPAC name of 2-[(2,6-dihexylthiopyran-4-ylidene)methyl]-5-[(2,6-dihexylthiopyrylium-4-yl)methylidene]-3,4-dioxocyclopenten-1-olate (CID 58925424) is 2-[(2,6-dihexylthiopyran-4-ylidene)methyl]-5-[(2,6-dihexylthiopyrylium-4-yl)methylidene]-3,4-dioxocyclopenten-1-olate.

What is the SMILES notation for 2-[(2,6-dihexylthiopyran-4-ylidene)methyl]-5-[(2,6-dihexylthiopyrylium-4-yl)methylidene]-3,4-dioxocyclopenten-1-olate?

The canonical SMILES for 2-[(2,6-dihexylthiopyran-4-ylidene)methyl]-5-[(2,6-dihexylthiopyrylium-4-yl)methylidene]-3,4-dioxocyclopenten-1-olate is CCCCCCC1=CC(=CC2=C([O-])C(=Cc3cc(CCCCCC)[s+]c(CCCCCC)c3)C(=O)C2=O)C=C(CCCCCC)S1.

What is the InChIKey of 2-[(2,6-dihexylthiopyran-4-ylidene)methyl]-5-[(2,6-dihexylthiopyrylium-4-yl)methylidene]-3,4-dioxocyclopenten-1-olate?

The InChIKey is DAHOJWPFULTZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58O3S2/c1-5-9-13-17-21-33-25-31(26-34(45-33)22-18-14-10-6-2)29-37-39(42)38(41(44)40(37)43)30-32-27-35(23-19-15-11-7-3)46-36(28-32)24-20-16-12-8-4/h25-30H,5-24H2,1-4H3.

What are the key properties of 2-[(2,6-dihexylthiopyran-4-ylidene)methyl]-5-[(2,6-dihexylthiopyrylium-4-yl)methylidene]-3,4-dioxocyclopenten-1-olate?

2-[(2,6-dihexylthiopyran-4-ylidene)methyl]-5-[(2,6-dihexylthiopyrylium-4-yl)methylidene]-3,4-dioxocyclopenten-1-olate has a molecular weight of 663.05 g/mol, XLogP of 11.81, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,6-dihexylthiopyran-4-ylidene)methyl]-5-[(2,6-dihexylthiopyrylium-4-yl)methylidene]-3,4-dioxocyclopenten-1-olate is sourced from PubChem (CID 58925424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).