4-[(2,6-ditert-butyl-3-sulfanylpyrylium-4-yl)methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one

C32H43O3S2+ — CID 173329790

About 4-[(2,6-ditert-butyl-3-sulfanylpyrylium-4-yl)methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one

4-[(2,6-ditert-butyl-3-sulfanylpyrylium-4-yl)methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one (PubChem CID 173329790) has the molecular formula C32H43O3S2+ and a molecular weight of 539.83 g/mol. Its IUPAC name is 4-[(2,6-ditert-butyl-3-sulfanylpyrylium-4-yl)methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

• Compound Name: 4-[(2,6-ditert-butyl-3-sulfanylpyrylium-4-yl)methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
• PubChem CID: 173329790
• Molecular Formula: C32H43O3S2+
• Molecular Weight: 539.83 g/mol
• Exact Mass: 539.26
• IUPAC Name: 4-[(2,6-ditert-butyl-3-sulfanylpyrylium-4-yl)methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
• SMILES: CC(C)(C)C1=CC(=CC2=C(O)C(=Cc3cc(C(C)(C)C)[o+]c(C(C)(C)C)c3S)C2=O)C=C(C(C)(C)C)S1
• InChI: InChI=1S/C32H42O3S2/c1-29(2,3)22-17-19(27(36)28(35-22)32(10,11)12)16-21-25(33)20(26(21)34)13-18-14-23(30(4,5)6)37-24(15-18)31(7,8)9/h13-17H,1-12H3,(H-,33,34,36)/p+1
• InChIKey: ITROVQCUQBWVMK-UHFFFAOYSA-O
• XLogP: 9.76
• TPSA: 48.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.83
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[(2,6-ditert-butyl-3-sulfanylpyrylium-4-yl)methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one (CID 173329790) is 4-[(2,6-ditert-butyl-3-sulfanylpyrylium-4-yl)methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one.

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

The canonical SMILES for 4-[(2,6-ditert-butyl-3-sulfanylpyrylium-4-yl)methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one is CC(C)(C)C1=CC(=CC2=C(O)C(=Cc3cc(C(C)(C)C)[o+]c(C(C)(C)C)c3S)C2=O)C=C(C(C)(C)C)S1.

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

The InChIKey is ITROVQCUQBWVMK-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H42O3S2/c1-29(2,3)22-17-19(27(36)28(35-22)32(10,11)12)16-21-25(33)20(26(21)34)13-18-14-23(30(4,5)6)37-24(15-18)31(7,8)9/h13-17H,1-12H3,(H-,33,34,36)/p+1.

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

4-[(2,6-ditert-butyl-3-sulfanylpyrylium-4-yl)methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 539.83 g/mol, XLogP of 9.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,6-ditert-butyl-3-sulfanylpyrylium-4-yl)methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 173329790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).