4-[bis(octylsulfanyl)methylidene]-2-tert-butyl-6-methylcyclohexa-2,5-dien-1-one

C28H48OS2 — CID 15193190

IUPAC4-[bis(octylsulfanyl)methylidene]-2-tert-butyl-6-methylcyclohexa-2,5-dien-1-one
SMILESCCCCCCCCSC(SCCCCCCCC)=C1C=C(C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C28H48OS2/c1-7-9-11-13-15-17-19-30-27(31-20-18-16-14-12-10-8-2)24-21-23(3)26(29)25(22-24)28(4,5)6/h21-22H,7-20H2,1-6H3
InChIKeyLWEGRMSRXQWQST-UHFFFAOYSA-N
MW464.83 g/mol
LogP9.89
Rot. Bonds16

About 4-[bis(octylsulfanyl)methylidene]-2-tert-butyl-6-methylcyclohexa-2,5-dien-1-one

4-[bis(octylsulfanyl)methylidene]-2-tert-butyl-6-methylcyclohexa-2,5-dien-1-one (PubChem CID 15193190) has the molecular formula C28H48OS2 and a molecular weight of 464.83 g/mol. Its IUPAC name is 4-[bis(octylsulfanyl)methylidene]-2-tert-butyl-6-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[bis(octylsulfanyl)methylidene]-2-tert-butyl-6-methylcyclohexa-2,5-dien-1-one
PubChem CID15193190
Molecular FormulaC28H48OS2
Molecular Weight464.83 g/mol
Exact Mass464.31
IUPAC Name4-[bis(octylsulfanyl)methylidene]-2-tert-butyl-6-methylcyclohexa-2,5-dien-1-one
SMILESCCCCCCCCSC(SCCCCCCCC)=C1C=C(C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C28H48OS2/c1-7-9-11-13-15-17-19-30-27(31-20-18-16-14-12-10-8-2)24-21-23(3)26(29)25(22-24)28(4,5)6/h21-22H,7-20H2,1-6H3
InChIKeyLWEGRMSRXQWQST-UHFFFAOYSA-N
XLogP9.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.83
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Butanone, 3-(methylthio)-1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-
CID 3085388
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
2,4,6-Trimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
CID 11830368
4-[Bis(octylsulfanyl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
CID 11005697
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
methyl 2-[(E)-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-octylsulfanylmethyl]sulfanylacetate
CID 134871904
4-[[3,5-Dimethyl-3-(methylsulfanylmethyl)-4-oxocyclohexa-1,5-dien-1-yl]methyl]-2,6-dimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
CID 134873355
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-tert-butyl-6-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[bis(octylsulfanyl)methylidene]-2-tert-butyl-6-methylcyclohexa-2,5-dien-1-one (CID 15193190) is 4-[bis(octylsulfanyl)methylidene]-2-tert-butyl-6-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[bis(octylsulfanyl)methylidene]-2-tert-butyl-6-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[bis(octylsulfanyl)methylidene]-2-tert-butyl-6-methylcyclohexa-2,5-dien-1-one is CCCCCCCCSC(SCCCCCCCC)=C1C=C(C)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 4-[bis(octylsulfanyl)methylidene]-2-tert-butyl-6-methylcyclohexa-2,5-dien-1-one?
The InChIKey is LWEGRMSRXQWQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48OS2/c1-7-9-11-13-15-17-19-30-27(31-20-18-16-14-12-10-8-2)24-21-23(3)26(29)25(22-24)28(4,5)6/h21-22H,7-20H2,1-6H3.
What are the key properties of 4-[bis(octylsulfanyl)methylidene]-2-tert-butyl-6-methylcyclohexa-2,5-dien-1-one?
4-[bis(octylsulfanyl)methylidene]-2-tert-butyl-6-methylcyclohexa-2,5-dien-1-one has a molecular weight of 464.83 g/mol, XLogP of 9.89, 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-tert-butyl-6-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 15193190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).