(4Z)-2-[(2,6-dimethylthiopyran-4-ylidene)methyl]-4-[(2,6-dimethylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate

C20H18O2S2 — CID 22942793

IUPAC(4Z)-2-[(2,6-dimethylthiopyran-4-ylidene)methyl]-4-[(2,6-dimethylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate
SMILESCC1=CC(=CC2=C([O-])/C(=C/c3cc(C)[s+]c(C)c3)C2=O)C=C(C)S1
InChIInChI=1S/C20H18O2S2/c1-11-5-15(6-12(2)23-11)9-17-19(21)18(20(17)22)10-16-7-13(3)24-14(4)8-16/h5-10H,1-4H3
InChIKeyZIFCTSSYYSCFPF-UHFFFAOYSA-N
MW354.50 g/mol
LogP4.71
Rot. Bonds2

About (4Z)-2-[(2,6-dimethylthiopyran-4-ylidene)methyl]-4-[(2,6-dimethylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate

(4Z)-2-[(2,6-dimethylthiopyran-4-ylidene)methyl]-4-[(2,6-dimethylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate (PubChem CID 22942793) has the molecular formula C20H18O2S2 and a molecular weight of 354.50 g/mol. Its IUPAC name is (4Z)-2-[(2,6-dimethylthiopyran-4-ylidene)methyl]-4-[(2,6-dimethylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name(4Z)-2-[(2,6-dimethylthiopyran-4-ylidene)methyl]-4-[(2,6-dimethylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate
PubChem CID22942793
Molecular FormulaC20H18O2S2
Molecular Weight354.50 g/mol
Exact Mass354.07
IUPAC Name(4Z)-2-[(2,6-dimethylthiopyran-4-ylidene)methyl]-4-[(2,6-dimethylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate
SMILESCC1=CC(=CC2=C([O-])/C(=C/c3cc(C)[s+]c(C)c3)C2=O)C=C(C)S1
InChIInChI=1S/C20H18O2S2/c1-11-5-15(6-12(2)23-11)9-17-19(21)18(20(17)22)10-16-7-13(3)24-14(4)8-16/h5-10H,1-4H3
InChIKeyZIFCTSSYYSCFPF-UHFFFAOYSA-N
XLogP4.71
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,6-dimethylthiopyran-4-ylidene)methyl]-2,6-dimethylthiopyrylium
CID 59083508
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
2-[[2,6-bis(2,2-dimethylpropyl)thiopyran-4-ylidene]methyl]-4-[[2,6-di(propan-2-yl)thiopyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate
CID 140765645
2-[[2-(2-methylpropyl)-6-propan-2-ylthiopyran-4-ylidene]methyl]-4-[[2-(2-methylpropyl)-6-propan-2-ylthiopyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate
CID 140765582
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
2-[(2,6-dihexylthiopyran-4-ylidene)methyl]-5-[(2,6-dihexylthiopyrylium-4-yl)methylidene]-3,4-dioxocyclopenten-1-olate
CID 58925424
4-[[2,6-bis(3,3-dimethylbutyl)thiopyrylium-4-yl]methylidene]-2-[[2,6-bis(3-methylbutyl)thiopyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 140765625
(5E)-2-[(E)-(2-tert-butyl-6-phenylthiopyran-4-ylidene)methyl]-5-[(2-tert-butyl-6-phenylthiopyrylium-4-yl)methylidene]-3,4-dioxocyclopenten-1-olate
CID 147849842
2-[(2-ethyl-6-methylpyran-4-ylidene)methyl]-4-[(2-ethyl-6-methylpyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate
CID 58741839
2-[[2-(4-iodophenyl)-6-(2-methylphenyl)pyran-4-ylidene]methyl]-4-[[2-(4-iodophenyl)-6-(2-methylphenyl)pyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate
CID 58725899
2-[1-(2,6-diphenylthiopyran-4-ylidene)ethyl]-4-[(2,6-diphenylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate
CID 59817209
(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

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-[(2,6-dimethylthiopyran-4-ylidene)methyl]-4-[(2,6-dimethylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate?
The IUPAC name of (4Z)-2-[(2,6-dimethylthiopyran-4-ylidene)methyl]-4-[(2,6-dimethylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate (CID 22942793) is (4Z)-2-[(2,6-dimethylthiopyran-4-ylidene)methyl]-4-[(2,6-dimethylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate.
What is the SMILES notation for (4Z)-2-[(2,6-dimethylthiopyran-4-ylidene)methyl]-4-[(2,6-dimethylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate?
The canonical SMILES for (4Z)-2-[(2,6-dimethylthiopyran-4-ylidene)methyl]-4-[(2,6-dimethylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate is CC1=CC(=CC2=C([O-])/C(=C/c3cc(C)[s+]c(C)c3)C2=O)C=C(C)S1.
What is the InChIKey of (4Z)-2-[(2,6-dimethylthiopyran-4-ylidene)methyl]-4-[(2,6-dimethylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate?
The InChIKey is ZIFCTSSYYSCFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O2S2/c1-11-5-15(6-12(2)23-11)9-17-19(21)18(20(17)22)10-16-7-13(3)24-14(4)8-16/h5-10H,1-4H3.
What are the key properties of (4Z)-2-[(2,6-dimethylthiopyran-4-ylidene)methyl]-4-[(2,6-dimethylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate?
(4Z)-2-[(2,6-dimethylthiopyran-4-ylidene)methyl]-4-[(2,6-dimethylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate has a molecular weight of 354.50 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-[(2,6-dimethylthiopyran-4-ylidene)methyl]-4-[(2,6-dimethylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 22942793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).