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

C36H50O2S2 — CID 140765627

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

2-[[2,6-bis(3,3-dimethylbutyl)thiopyran-4-ylidene]methyl]-4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate (PubChem CID 140765627) has the molecular formula C36H50O2S2 and a molecular weight of 578.93 g/mol. Its IUPAC name is 2-[[2,6-bis(3,3-dimethylbutyl)thiopyran-4-ylidene]methyl]-4-[(2,6-ditert-butylthiopyrylium-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-ditert-butylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate
• PubChem CID: 140765627
• Molecular Formula: C36H50O2S2
• Molecular Weight: 578.93 g/mol
• Exact Mass: 578.33
• IUPAC Name: 2-[[2,6-bis(3,3-dimethylbutyl)thiopyran-4-ylidene]methyl]-4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate
• SMILES: CC(C)(C)CCC1=CC(=CC2=C([O-])C(=Cc3cc(C(C)(C)C)[s+]c(C(C)(C)C)c3)C2=O)C=C(CCC(C)(C)C)S1
• InChI: InChI=1S/C36H50O2S2/c1-33(2,3)15-13-25-17-23(18-26(39-25)14-16-34(4,5)6)19-27-31(37)28(32(27)38)20-24-21-29(35(7,8)9)40-30(22-24)36(10,11)12/h17-22H,13-16H2,1-12H3
• InChIKey: UUWTYCMWWKIMBQ-UHFFFAOYSA-N
• XLogP: 10.30
• TPSA: 40.13 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.93
LogP ≤ 5	10.30
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-ditert-butylthiopyrylium-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-ditert-butylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate (CID 140765627) is 2-[[2,6-bis(3,3-dimethylbutyl)thiopyran-4-ylidene]methyl]-4-[(2,6-ditert-butylthiopyrylium-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-ditert-butylthiopyrylium-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-ditert-butylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate is CC(C)(C)CCC1=CC(=CC2=C([O-])C(=Cc3cc(C(C)(C)C)[s+]c(C(C)(C)C)c3)C2=O)C=C(CCC(C)(C)C)S1.

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

The InChIKey is UUWTYCMWWKIMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50O2S2/c1-33(2,3)15-13-25-17-23(18-26(39-25)14-16-34(4,5)6)19-27-31(37)28(32(27)38)20-24-21-29(35(7,8)9)40-30(22-24)36(10,11)12/h17-22H,13-16H2,1-12H3.

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

2-[[2,6-bis(3,3-dimethylbutyl)thiopyran-4-ylidene]methyl]-4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate has a molecular weight of 578.93 g/mol, XLogP of 10.30, 6 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-ditert-butylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 140765627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).