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

C30H38O2S2 — CID 140765582

IUPAC2-[[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
SMILESCC(C)CC1=CC(=CC2=C([O-])C(=Cc3cc(CC(C)C)[s+]c(C(C)C)c3)C2=O)C=C(C(C)C)S1
InChIInChI=1S/C30H38O2S2/c1-17(2)9-23-11-21(15-27(33-23)19(5)6)13-25-29(31)26(30(25)32)14-22-12-24(10-18(3)4)34-28(16-22)20(7)8/h11-20H,9-10H2,1-8H3
InChIKeyCFWJDJUKOJAXCK-UHFFFAOYSA-N
MW494.77 g/mol
LogP8.07
Rot. Bonds8

About 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

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 (PubChem CID 140765582) has the molecular formula C30H38O2S2 and a molecular weight of 494.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID140765582
Molecular FormulaC30H38O2S2
Molecular Weight494.77 g/mol
Exact Mass494.23
IUPAC Name2-[[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
SMILESCC(C)CC1=CC(=CC2=C([O-])C(=Cc3cc(CC(C)C)[s+]c(C(C)C)c3)C2=O)C=C(C(C)C)S1
InChIInChI=1S/C30H38O2S2/c1-17(2)9-23-11-21(15-27(33-23)19(5)6)13-25-29(31)26(30(25)32)14-22-12-24(10-18(3)4)34-28(16-22)20(7)8/h11-20H,9-10H2,1-8H3
InChIKeyCFWJDJUKOJAXCK-UHFFFAOYSA-N
XLogP8.07
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.77
LogP ≤ 58.07
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

(4Z)-2-[(Z)-[2-(3,3-dimethylbutyl)-6-(3-methylbutyl)thiopyran-4-ylidene]methyl]-4-[[2-(3,3-dimethylbutyl)-6-(3-methylbutyl)thiopyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate;(4Z)-2-[(Z)-[2-(3,3-dimethylbutyl)-6-(4-methylpentyl)thiopyran-4-ylidene]methyl]-4-[[2-(3,3-dimethylbutyl)-6-(4-methylpentyl)thiopyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate;2-[(E)-[2-(3,3-dimethylbutyl)-6-(2-methylpropyl)thiopyran-4-ylidene]methyl]-4-[[2-(3,3-dimethylbutyl)-6-(2-methylpropyl)thiopyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate;(4Z)-2-[(Z)-[2-(3-methylbutyl)-6-propan-2-ylthiopyran-4-ylidene]methyl]-4-[[2-(3-methylbutyl)-6-propan-2-ylthiopyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate;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 162257925
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-[[2,6-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
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
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
(4Z)-2-[(2,6-dimethylthiopyran-4-ylidene)methyl]-4-[(2,6-dimethylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate
CID 22942793
CID 163769287
CID 163769287
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(2,2-dimethylpropyl)thiopyran-4-ylidene]methyl]-4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate;(4Z)-2-[[2,6-bis(3-methylbutyl)thiopyran-4-ylidene]methyl]-4-[[2,6-bis(3-methylbutyl)thiopyrylium-4-yl]methylidene]-3-oxocyclobutan-1-olate;(4Z)-2-[[2,6-bis(4-methylpentyl)thiopyran-4-ylidene]methyl]-4-[[2,6-bis(4-methylpentyl)thiopyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate;4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-2-[[2,6-di(propan-2-yl)thiopyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 157499526
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
2-[(2,6-dipentylthiopyran-4-ylidene)methyl]-4-[(2,6-dipentylthiopyrylium-4-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 140670486
(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
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC1=CC(=CC2=C([O-])C(=Cc3cc(CC(C)C)[s+]c(C(C)C)c3)C2=O)C=C(C(C)C)S1.
What is the InChIKey of 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?
The InChIKey is CFWJDJUKOJAXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O2S2/c1-17(2)9-23-11-21(15-27(33-23)19(5)6)13-25-29(31)26(30(25)32)14-22-12-24(10-18(3)4)34-28(16-22)20(7)8/h11-20H,9-10H2,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 494.77 g/mol, XLogP of 8.07, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140765582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).