N-[4-[[2,6-bis(tert-butylsulfanyl)pyrylium-4-yl]methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-oxocyclobuten-1-yl]butane-2-sulfonamide

C36H52NO4S4+ — CID 173329780

IUPACN-[4-[[2,6-bis(tert-butylsulfanyl)pyrylium-4-yl]methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-oxocyclobuten-1-yl]butane-2-sulfonamide
SMILESCCC(C)S(=O)(=O)NC1=C(C=C2C=C(C(C)(C)C)SC(C(C)(C)C)=C2)C(=O)C1=Cc1cc(SC(C)(C)C)[o+]c(SC(C)(C)C)c1
InChIInChI=1S/C36H51NO4S4/c1-15-22(2)45(39,40)37-31-25(16-23-18-27(33(3,4)5)42-28(19-23)34(6,7)8)32(38)26(31)17-24-20-29(43-35(9,10)11)41-30(21-24)44-36(12,13)14/h16-22H,15H2,1-14H3/p+1
InChIKeyPXZFIILHFQHFGB-UHFFFAOYSA-O
MW691.08 g/mol
LogP10.81
Rot. Bonds8

About N-[4-[[2,6-bis(tert-butylsulfanyl)pyrylium-4-yl]methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-oxocyclobuten-1-yl]butane-2-sulfonamide

N-[4-[[2,6-bis(tert-butylsulfanyl)pyrylium-4-yl]methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-oxocyclobuten-1-yl]butane-2-sulfonamide (PubChem CID 173329780) has the molecular formula C36H52NO4S4+ and a molecular weight of 691.08 g/mol. Its IUPAC name is N-[4-[[2,6-bis(tert-butylsulfanyl)pyrylium-4-yl]methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-oxocyclobuten-1-yl]butane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[[2,6-bis(tert-butylsulfanyl)pyrylium-4-yl]methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-oxocyclobuten-1-yl]butane-2-sulfonamide
PubChem CID173329780
Molecular FormulaC36H52NO4S4+
Molecular Weight691.08 g/mol
Exact Mass690.28
IUPAC NameN-[4-[[2,6-bis(tert-butylsulfanyl)pyrylium-4-yl]methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-oxocyclobuten-1-yl]butane-2-sulfonamide
SMILESCCC(C)S(=O)(=O)NC1=C(C=C2C=C(C(C)(C)C)SC(C(C)(C)C)=C2)C(=O)C1=Cc1cc(SC(C)(C)C)[o+]c(SC(C)(C)C)c1
InChIInChI=1S/C36H51NO4S4/c1-15-22(2)45(39,40)37-31-25(16-23-18-27(33(3,4)5)42-28(19-23)34(6,7)8)32(38)26(31)17-24-20-29(43-35(9,10)11)41-30(21-24)44-36(12,13)14/h16-22H,15H2,1-14H3/p+1
InChIKeyPXZFIILHFQHFGB-UHFFFAOYSA-O
XLogP10.81
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.08
LogP ≤ 510.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2,6-bis(tert-butylsulfanyl)pyrylium-4-yl]methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-oxocyclobuten-1-yl]butane-2-sulfonamide?
The IUPAC name of N-[4-[[2,6-bis(tert-butylsulfanyl)pyrylium-4-yl]methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-oxocyclobuten-1-yl]butane-2-sulfonamide (CID 173329780) is N-[4-[[2,6-bis(tert-butylsulfanyl)pyrylium-4-yl]methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-oxocyclobuten-1-yl]butane-2-sulfonamide.
What is the SMILES notation for N-[4-[[2,6-bis(tert-butylsulfanyl)pyrylium-4-yl]methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-oxocyclobuten-1-yl]butane-2-sulfonamide?
The canonical SMILES for N-[4-[[2,6-bis(tert-butylsulfanyl)pyrylium-4-yl]methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-oxocyclobuten-1-yl]butane-2-sulfonamide is CCC(C)S(=O)(=O)NC1=C(C=C2C=C(C(C)(C)C)SC(C(C)(C)C)=C2)C(=O)C1=Cc1cc(SC(C)(C)C)[o+]c(SC(C)(C)C)c1.
What is the InChIKey of N-[4-[[2,6-bis(tert-butylsulfanyl)pyrylium-4-yl]methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-oxocyclobuten-1-yl]butane-2-sulfonamide?
The InChIKey is PXZFIILHFQHFGB-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H51NO4S4/c1-15-22(2)45(39,40)37-31-25(16-23-18-27(33(3,4)5)42-28(19-23)34(6,7)8)32(38)26(31)17-24-20-29(43-35(9,10)11)41-30(21-24)44-36(12,13)14/h16-22H,15H2,1-14H3/p+1.
What are the key properties of N-[4-[[2,6-bis(tert-butylsulfanyl)pyrylium-4-yl]methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-oxocyclobuten-1-yl]butane-2-sulfonamide?
N-[4-[[2,6-bis(tert-butylsulfanyl)pyrylium-4-yl]methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-oxocyclobuten-1-yl]butane-2-sulfonamide has a molecular weight of 691.08 g/mol, XLogP of 10.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2,6-bis(tert-butylsulfanyl)pyrylium-4-yl]methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-oxocyclobuten-1-yl]butane-2-sulfonamide is sourced from PubChem (CID 173329780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).