4-[bis(octylsulfanyl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one

C31H54OS2 — CID 11005697

IUPAC4-[bis(octylsulfanyl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
SMILESCCCCCCCCSC(SCCCCCCCC)=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C31H54OS2/c1-9-11-13-15-17-19-21-33-29(34-22-20-18-16-14-12-10-2)25-23-26(30(3,4)5)28(32)27(24-25)31(6,7)8/h23-24H,9-22H2,1-8H3
InChIKeyJQUIUYUNVSHQBE-UHFFFAOYSA-N
MW506.91 g/mol
LogP10.91
Rot. Bonds16

About 4-[bis(octylsulfanyl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one

4-[bis(octylsulfanyl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one (PubChem CID 11005697) has the molecular formula C31H54OS2 and a molecular weight of 506.91 g/mol. Its IUPAC name is 4-[bis(octylsulfanyl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[bis(octylsulfanyl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
PubChem CID11005697
Molecular FormulaC31H54OS2
Molecular Weight506.91 g/mol
Exact Mass506.36
IUPAC Name4-[bis(octylsulfanyl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
SMILESCCCCCCCCSC(SCCCCCCCC)=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C31H54OS2/c1-9-11-13-15-17-19-21-33-29(34-22-20-18-16-14-12-10-2)25-23-26(30(3,4)5)28(32)27(24-25)31(6,7)8/h23-24H,9-22H2,1-8H3
InChIKeyJQUIUYUNVSHQBE-UHFFFAOYSA-N
XLogP10.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.91
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[bis(octylsulfanyl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one with MolForge

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Related Compounds

1-Butanone, 3-(methylthio)-1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-
CID 3085388
8,10-Ditert-butyl-3,4-dimethyl-1-thiaspiro[5.5]undeca-3,7,10-trien-9-one
CID 403532
2-Tert-butyl-6-methyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
CID 10242748
2-Tert-butyl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one
CID 10399886
2-Butan-2-yl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one
CID 11776911
4-[Bis(octylsulfanyl)methylidene]-2-methyl-6-(octylsulfanylmethyl)cyclohexa-2,5-dien-1-one
CID 15193186
4-[Bis(octylsulfanyl)methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 15193188
Methyl 2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-octylsulfanylmethyl]sulfanylacetate
CID 15193189
4-[Bis(octylsulfanyl)methylidene]-2-tert-butyl-6-methylcyclohexa-2,5-dien-1-one
CID 15193190
(4E)-1,1-bis(methylsulfanyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
CID 101701014
methyl 2-[(E)-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-octylsulfanylmethyl]sulfanylacetate
CID 134871904
4,6-Di-t-butyl-3-(pentylsulfanyl)-o-benzoquinone
CID 135121506

Frequently Asked Questions

What is the IUPAC name of 4-[bis(octylsulfanyl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[bis(octylsulfanyl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one (CID 11005697) is 4-[bis(octylsulfanyl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[bis(octylsulfanyl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[bis(octylsulfanyl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one is CCCCCCCCSC(SCCCCCCCC)=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 4-[bis(octylsulfanyl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one?
The InChIKey is JQUIUYUNVSHQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54OS2/c1-9-11-13-15-17-19-21-33-29(34-22-20-18-16-14-12-10-2)25-23-26(30(3,4)5)28(32)27(24-25)31(6,7)8/h23-24H,9-22H2,1-8H3.
What are the key properties of 4-[bis(octylsulfanyl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one?
4-[bis(octylsulfanyl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one has a molecular weight of 506.91 g/mol, XLogP of 10.91, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(octylsulfanyl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 11005697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).