2-[(2,6-dipentylthiopyran-4-ylidene)methyl]-4-[(2,6-dipentylthiopyrylium-4-yl)methylidene]-3-hydroxycyclobut-2-en-1-one

C36H51O2S2+ — CID 140670486

About 2-[(2,6-dipentylthiopyran-4-ylidene)methyl]-4-[(2,6-dipentylthiopyrylium-4-yl)methylidene]-3-hydroxycyclobut-2-en-1-one

2-[(2,6-dipentylthiopyran-4-ylidene)methyl]-4-[(2,6-dipentylthiopyrylium-4-yl)methylidene]-3-hydroxycyclobut-2-en-1-one (PubChem CID 140670486) has the molecular formula C36H51O2S2+ and a molecular weight of 579.94 g/mol. Its IUPAC name is 2-[(2,6-dipentylthiopyran-4-ylidene)methyl]-4-[(2,6-dipentylthiopyrylium-4-yl)methylidene]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

• Compound Name: 2-[(2,6-dipentylthiopyran-4-ylidene)methyl]-4-[(2,6-dipentylthiopyrylium-4-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
• PubChem CID: 140670486
• Molecular Formula: C36H51O2S2+
• Molecular Weight: 579.94 g/mol
• Exact Mass: 579.33
• IUPAC Name: 2-[(2,6-dipentylthiopyran-4-ylidene)methyl]-4-[(2,6-dipentylthiopyrylium-4-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
• SMILES: CCCCCC1=CC(=CC2=C(O)C(=Cc3cc(CCCCC)[s+]c(CCCCC)c3)C2=O)C=C(CCCCC)S1
• InChI: InChI=1S/C36H50O2S2/c1-5-9-13-17-29-21-27(22-30(39-29)18-14-10-6-2)25-33-35(37)34(36(33)38)26-28-23-31(19-15-11-7-3)40-32(24-28)20-16-12-8-4/h21-26H,5-20H2,1-4H3/p+1
• InChIKey: HAOKSZVGHUDVEO-UHFFFAOYSA-O
• XLogP: 11.87
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.94
LogP ≤ 5	11.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dipentylthiopyran-4-ylidene)methyl]-4-[(2,6-dipentylthiopyrylium-4-yl)methylidene]-3-hydroxycyclobut-2-en-1-one?

The IUPAC name of 2-[(2,6-dipentylthiopyran-4-ylidene)methyl]-4-[(2,6-dipentylthiopyrylium-4-yl)methylidene]-3-hydroxycyclobut-2-en-1-one (CID 140670486) is 2-[(2,6-dipentylthiopyran-4-ylidene)methyl]-4-[(2,6-dipentylthiopyrylium-4-yl)methylidene]-3-hydroxycyclobut-2-en-1-one.

What is the SMILES notation for 2-[(2,6-dipentylthiopyran-4-ylidene)methyl]-4-[(2,6-dipentylthiopyrylium-4-yl)methylidene]-3-hydroxycyclobut-2-en-1-one?

The canonical SMILES for 2-[(2,6-dipentylthiopyran-4-ylidene)methyl]-4-[(2,6-dipentylthiopyrylium-4-yl)methylidene]-3-hydroxycyclobut-2-en-1-one is CCCCCC1=CC(=CC2=C(O)C(=Cc3cc(CCCCC)[s+]c(CCCCC)c3)C2=O)C=C(CCCCC)S1.

What is the InChIKey of 2-[(2,6-dipentylthiopyran-4-ylidene)methyl]-4-[(2,6-dipentylthiopyrylium-4-yl)methylidene]-3-hydroxycyclobut-2-en-1-one?

The InChIKey is HAOKSZVGHUDVEO-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H50O2S2/c1-5-9-13-17-29-21-27(22-30(39-29)18-14-10-6-2)25-33-35(37)34(36(33)38)26-28-23-31(19-15-11-7-3)40-32(24-28)20-16-12-8-4/h21-26H,5-20H2,1-4H3/p+1.

What are the key properties of 2-[(2,6-dipentylthiopyran-4-ylidene)methyl]-4-[(2,6-dipentylthiopyrylium-4-yl)methylidene]-3-hydroxycyclobut-2-en-1-one?

2-[(2,6-dipentylthiopyran-4-ylidene)methyl]-4-[(2,6-dipentylthiopyrylium-4-yl)methylidene]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 579.94 g/mol, XLogP of 11.87, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,6-dipentylthiopyran-4-ylidene)methyl]-4-[(2,6-dipentylthiopyrylium-4-yl)methylidene]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 140670486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).