(4Z)-2-[(Z)-(2-tert-butyl-6-propylthiopyran-4-ylidene)methyl]-4-[(2-tert-butyl-6-propylthiopyrylium-4-yl)methylidene]-3-hydroxycyclobut-2-en-1-one

C30H39O2S2+ — CID 154006327

About (4Z)-2-[(Z)-(2-tert-butyl-6-propylthiopyran-4-ylidene)methyl]-4-[(2-tert-butyl-6-propylthiopyrylium-4-yl)methylidene]-3-hydroxycyclobut-2-en-1-one

(4Z)-2-[(Z)-(2-tert-butyl-6-propylthiopyran-4-ylidene)methyl]-4-[(2-tert-butyl-6-propylthiopyrylium-4-yl)methylidene]-3-hydroxycyclobut-2-en-1-one (PubChem CID 154006327) has the molecular formula C30H39O2S2+ and a molecular weight of 495.77 g/mol. Its IUPAC name is (4Z)-2-[(Z)-(2-tert-butyl-6-propylthiopyran-4-ylidene)methyl]-4-[(2-tert-butyl-6-propylthiopyrylium-4-yl)methylidene]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

• Compound Name: (4Z)-2-[(Z)-(2-tert-butyl-6-propylthiopyran-4-ylidene)methyl]-4-[(2-tert-butyl-6-propylthiopyrylium-4-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
• PubChem CID: 154006327
• Molecular Formula: C30H39O2S2+
• Molecular Weight: 495.77 g/mol
• Exact Mass: 495.24
• IUPAC Name: (4Z)-2-[(Z)-(2-tert-butyl-6-propylthiopyran-4-ylidene)methyl]-4-[(2-tert-butyl-6-propylthiopyrylium-4-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
• SMILES: CCCC1=C/C(=C/C2=C(O)/C(=C/c3cc(CCC)[s+]c(C(C)(C)C)c3)C2=O)C=C(C(C)(C)C)S1
• InChI: InChI=1S/C30H38O2S2/c1-9-11-21-13-19(17-25(33-21)29(3,4)5)15-23-27(31)24(28(23)32)16-20-14-22(12-10-2)34-26(18-20)30(6,7)8/h13-18H,9-12H2,1-8H3/p+1
• InChIKey: FMPSWKMWEYJPGX-UHFFFAOYSA-O
• XLogP: 9.34
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.77
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	1
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 (4Z)-2-[(Z)-(2-tert-butyl-6-propylthiopyran-4-ylidene)methyl]-4-[(2-tert-butyl-6-propylthiopyrylium-4-yl)methylidene]-3-hydroxycyclobut-2-en-1-one?

The IUPAC name of (4Z)-2-[(Z)-(2-tert-butyl-6-propylthiopyran-4-ylidene)methyl]-4-[(2-tert-butyl-6-propylthiopyrylium-4-yl)methylidene]-3-hydroxycyclobut-2-en-1-one (CID 154006327) is (4Z)-2-[(Z)-(2-tert-butyl-6-propylthiopyran-4-ylidene)methyl]-4-[(2-tert-butyl-6-propylthiopyrylium-4-yl)methylidene]-3-hydroxycyclobut-2-en-1-one.

What is the SMILES notation for (4Z)-2-[(Z)-(2-tert-butyl-6-propylthiopyran-4-ylidene)methyl]-4-[(2-tert-butyl-6-propylthiopyrylium-4-yl)methylidene]-3-hydroxycyclobut-2-en-1-one?

The canonical SMILES for (4Z)-2-[(Z)-(2-tert-butyl-6-propylthiopyran-4-ylidene)methyl]-4-[(2-tert-butyl-6-propylthiopyrylium-4-yl)methylidene]-3-hydroxycyclobut-2-en-1-one is CCCC1=C/C(=C/C2=C(O)/C(=C/c3cc(CCC)[s+]c(C(C)(C)C)c3)C2=O)C=C(C(C)(C)C)S1.

What is the InChIKey of (4Z)-2-[(Z)-(2-tert-butyl-6-propylthiopyran-4-ylidene)methyl]-4-[(2-tert-butyl-6-propylthiopyrylium-4-yl)methylidene]-3-hydroxycyclobut-2-en-1-one?

The InChIKey is FMPSWKMWEYJPGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H38O2S2/c1-9-11-21-13-19(17-25(33-21)29(3,4)5)15-23-27(31)24(28(23)32)16-20-14-22(12-10-2)34-26(18-20)30(6,7)8/h13-18H,9-12H2,1-8H3/p+1.

What are the key properties of (4Z)-2-[(Z)-(2-tert-butyl-6-propylthiopyran-4-ylidene)methyl]-4-[(2-tert-butyl-6-propylthiopyrylium-4-yl)methylidene]-3-hydroxycyclobut-2-en-1-one?

(4Z)-2-[(Z)-(2-tert-butyl-6-propylthiopyran-4-ylidene)methyl]-4-[(2-tert-butyl-6-propylthiopyrylium-4-yl)methylidene]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 495.77 g/mol, XLogP of 9.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-[(Z)-(2-tert-butyl-6-propylthiopyran-4-ylidene)methyl]-4-[(2-tert-butyl-6-propylthiopyrylium-4-yl)methylidene]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 154006327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).