2-[[2,6-bis(3,3-dimethylbutyl)thiopyran-4-ylidene]methyl]-4-[[2,6-di(propan-2-yl)thiopyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate

C34H46O2S2 — CID 140765659

About 2-[[2,6-bis(3,3-dimethylbutyl)thiopyran-4-ylidene]methyl]-4-[[2,6-di(propan-2-yl)thiopyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate

2-[[2,6-bis(3,3-dimethylbutyl)thiopyran-4-ylidene]methyl]-4-[[2,6-di(propan-2-yl)thiopyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate (PubChem CID 140765659) has the molecular formula C34H46O2S2 and a molecular weight of 550.87 g/mol. Its IUPAC name is 2-[[2,6-bis(3,3-dimethylbutyl)thiopyran-4-ylidene]methyl]-4-[[2,6-di(propan-2-yl)thiopyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate.

Molecular Properties

• Compound Name: 2-[[2,6-bis(3,3-dimethylbutyl)thiopyran-4-ylidene]methyl]-4-[[2,6-di(propan-2-yl)thiopyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate
• PubChem CID: 140765659
• Molecular Formula: C34H46O2S2
• Molecular Weight: 550.87 g/mol
• Exact Mass: 550.29
• IUPAC Name: 2-[[2,6-bis(3,3-dimethylbutyl)thiopyran-4-ylidene]methyl]-4-[[2,6-di(propan-2-yl)thiopyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate
• SMILES: CC(C)c1cc(C=C2C(=O)C(C=C3C=C(CCC(C)(C)C)SC(CCC(C)(C)C)=C3)=C2[O-])cc(C(C)C)[s+]1
• InChI: InChI=1S/C34H46O2S2/c1-21(2)29-19-24(20-30(38-29)22(3)4)18-28-31(35)27(32(28)36)17-23-15-25(11-13-33(5,6)7)37-26(16-23)12-14-34(8,9)10/h15-22H,11-14H2,1-10H3
• InChIKey: KEXYAODJOFPLSU-UHFFFAOYSA-N
• XLogP: 9.95
• TPSA: 40.13 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.87
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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-bis(3,3-dimethylbutyl)thiopyran-4-ylidene]methyl]-4-[[2,6-di(propan-2-yl)thiopyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate?

The IUPAC name of 2-[[2,6-bis(3,3-dimethylbutyl)thiopyran-4-ylidene]methyl]-4-[[2,6-di(propan-2-yl)thiopyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate (CID 140765659) is 2-[[2,6-bis(3,3-dimethylbutyl)thiopyran-4-ylidene]methyl]-4-[[2,6-di(propan-2-yl)thiopyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate.

What is the SMILES notation for 2-[[2,6-bis(3,3-dimethylbutyl)thiopyran-4-ylidene]methyl]-4-[[2,6-di(propan-2-yl)thiopyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate?

The canonical SMILES for 2-[[2,6-bis(3,3-dimethylbutyl)thiopyran-4-ylidene]methyl]-4-[[2,6-di(propan-2-yl)thiopyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate is CC(C)c1cc(C=C2C(=O)C(C=C3C=C(CCC(C)(C)C)SC(CCC(C)(C)C)=C3)=C2[O-])cc(C(C)C)[s+]1.

What is the InChIKey of 2-[[2,6-bis(3,3-dimethylbutyl)thiopyran-4-ylidene]methyl]-4-[[2,6-di(propan-2-yl)thiopyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate?

The InChIKey is KEXYAODJOFPLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O2S2/c1-21(2)29-19-24(20-30(38-29)22(3)4)18-28-31(35)27(32(28)36)17-23-15-25(11-13-33(5,6)7)37-26(16-23)12-14-34(8,9)10/h15-22H,11-14H2,1-10H3.

What are the key properties of 2-[[2,6-bis(3,3-dimethylbutyl)thiopyran-4-ylidene]methyl]-4-[[2,6-di(propan-2-yl)thiopyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate?

2-[[2,6-bis(3,3-dimethylbutyl)thiopyran-4-ylidene]methyl]-4-[[2,6-di(propan-2-yl)thiopyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate has a molecular weight of 550.87 g/mol, XLogP of 9.95, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,6-bis(3,3-dimethylbutyl)thiopyran-4-ylidene]methyl]-4-[[2,6-di(propan-2-yl)thiopyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 140765659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).