2-[(E)-[2-tert-butyl-6-(2-methylbutan-2-yl)thiopyran-4-ylidene]methyl]-4-[[2-tert-butyl-6-(2-methylbutan-2-yl)thiopyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one

C34H47O2S2+ — CID 157182712

IUPAC2-[(E)-[2-tert-butyl-6-(2-methylbutan-2-yl)thiopyran-4-ylidene]methyl]-4-[[2-tert-butyl-6-(2-methylbutan-2-yl)thiopyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one
SMILESCCC(C)(C)C1=C/C(=C/C2=C(O)C(=Cc3cc(C(C)(C)C)[s+]c(C(C)(C)CC)c3)C2=O)C=C(C(C)(C)C)S1
InChIInChI=1S/C34H46O2S2/c1-13-33(9,10)27-19-21(17-25(37-27)31(3,4)5)15-23-29(35)24(30(23)36)16-22-18-26(32(6,7)8)38-28(20-22)34(11,12)14-2/h15-20H,13-14H2,1-12H3/p+1
InChIKeyLPOSVIOPPZVQKX-UHFFFAOYSA-O
MW551.88 g/mol
LogP10.72
Rot. Bonds6

About 2-[(E)-[2-tert-butyl-6-(2-methylbutan-2-yl)thiopyran-4-ylidene]methyl]-4-[[2-tert-butyl-6-(2-methylbutan-2-yl)thiopyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one

2-[(E)-[2-tert-butyl-6-(2-methylbutan-2-yl)thiopyran-4-ylidene]methyl]-4-[[2-tert-butyl-6-(2-methylbutan-2-yl)thiopyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one (PubChem CID 157182712) has the molecular formula C34H47O2S2+ and a molecular weight of 551.88 g/mol. Its IUPAC name is 2-[(E)-[2-tert-butyl-6-(2-methylbutan-2-yl)thiopyran-4-ylidene]methyl]-4-[[2-tert-butyl-6-(2-methylbutan-2-yl)thiopyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name2-[(E)-[2-tert-butyl-6-(2-methylbutan-2-yl)thiopyran-4-ylidene]methyl]-4-[[2-tert-butyl-6-(2-methylbutan-2-yl)thiopyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one
PubChem CID157182712
Molecular FormulaC34H47O2S2+
Molecular Weight551.88 g/mol
Exact Mass551.30
IUPAC Name2-[(E)-[2-tert-butyl-6-(2-methylbutan-2-yl)thiopyran-4-ylidene]methyl]-4-[[2-tert-butyl-6-(2-methylbutan-2-yl)thiopyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one
SMILESCCC(C)(C)C1=C/C(=C/C2=C(O)C(=Cc3cc(C(C)(C)C)[s+]c(C(C)(C)CC)c3)C2=O)C=C(C(C)(C)C)S1
InChIInChI=1S/C34H46O2S2/c1-13-33(9,10)27-19-21(17-25(37-27)31(3,4)5)15-23-29(35)24(30(23)36)16-22-18-26(32(6,7)8)38-28(20-22)34(11,12)14-2/h15-20H,13-14H2,1-12H3/p+1
InChIKeyLPOSVIOPPZVQKX-UHFFFAOYSA-O
XLogP10.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.88
LogP ≤ 510.72
H-Bond Donors ≤ 51
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

(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
4-[[2-tert-butyl-6-(4-methoxyphenyl)pyrylium-4-yl]methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 58741846
2,6-ditert-butyl-4-[(1E,3Z)-5-(2,6-ditert-butylthiopyran-4-ylidene)-3-ethylpenta-1,3-dienyl]thiopyrylium
CID 20575500
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
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
2-[(2,6-dipentylthiopyran-4-ylidene)methyl]-4-[(2,6-dipentylthiopyrylium-4-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 140670486
2-[[2-(2,2-dimethylpropyl)-6-(4-methylpentyl)thiopyran-4-ylidene]methyl]-4-[[2-(2,2-dimethylpropyl)-6-(4-methylpentyl)thiopyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one
CID 140765598
(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
2,6-ditert-butyl-4-[(1E,3E)-5-(2,6-ditert-butylthiopyran-4-ylidene)penta-1,3-dienyl]thiopyrylium
CID 13007663
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
(4Z)-2-[(2,6-dimethylthiopyran-4-ylidene)methyl]-4-[(2,6-dimethylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate
CID 22942793
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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[2-tert-butyl-6-(2-methylbutan-2-yl)thiopyran-4-ylidene]methyl]-4-[[2-tert-butyl-6-(2-methylbutan-2-yl)thiopyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one?
The IUPAC name of 2-[(E)-[2-tert-butyl-6-(2-methylbutan-2-yl)thiopyran-4-ylidene]methyl]-4-[[2-tert-butyl-6-(2-methylbutan-2-yl)thiopyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one (CID 157182712) is 2-[(E)-[2-tert-butyl-6-(2-methylbutan-2-yl)thiopyran-4-ylidene]methyl]-4-[[2-tert-butyl-6-(2-methylbutan-2-yl)thiopyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for 2-[(E)-[2-tert-butyl-6-(2-methylbutan-2-yl)thiopyran-4-ylidene]methyl]-4-[[2-tert-butyl-6-(2-methylbutan-2-yl)thiopyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one?
The canonical SMILES for 2-[(E)-[2-tert-butyl-6-(2-methylbutan-2-yl)thiopyran-4-ylidene]methyl]-4-[[2-tert-butyl-6-(2-methylbutan-2-yl)thiopyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one is CCC(C)(C)C1=C/C(=C/C2=C(O)C(=Cc3cc(C(C)(C)C)[s+]c(C(C)(C)CC)c3)C2=O)C=C(C(C)(C)C)S1.
What is the InChIKey of 2-[(E)-[2-tert-butyl-6-(2-methylbutan-2-yl)thiopyran-4-ylidene]methyl]-4-[[2-tert-butyl-6-(2-methylbutan-2-yl)thiopyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one?
The InChIKey is LPOSVIOPPZVQKX-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H46O2S2/c1-13-33(9,10)27-19-21(17-25(37-27)31(3,4)5)15-23-29(35)24(30(23)36)16-22-18-26(32(6,7)8)38-28(20-22)34(11,12)14-2/h15-20H,13-14H2,1-12H3/p+1.
What are the key properties of 2-[(E)-[2-tert-butyl-6-(2-methylbutan-2-yl)thiopyran-4-ylidene]methyl]-4-[[2-tert-butyl-6-(2-methylbutan-2-yl)thiopyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one?
2-[(E)-[2-tert-butyl-6-(2-methylbutan-2-yl)thiopyran-4-ylidene]methyl]-4-[[2-tert-butyl-6-(2-methylbutan-2-yl)thiopyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 551.88 g/mol, XLogP of 10.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[2-tert-butyl-6-(2-methylbutan-2-yl)thiopyran-4-ylidene]methyl]-4-[[2-tert-butyl-6-(2-methylbutan-2-yl)thiopyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 157182712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).