4-[bis(octylsulfanyl)methylidene]-2-methyl-6-(octylsulfanylmethyl)cyclohexa-2,5-dien-1-one

C33H58OS3 — CID 15193186

IUPAC4-[bis(octylsulfanyl)methylidene]-2-methyl-6-(octylsulfanylmethyl)cyclohexa-2,5-dien-1-one
SMILESCCCCCCCCSCC1=CC(=C(SCCCCCCCC)SCCCCCCCC)C=C(C)C1=O
InChIInChI=1S/C33H58OS3/c1-5-8-11-14-17-20-23-35-28-31-27-30(26-29(4)32(31)34)33(36-24-21-18-15-12-9-6-2)37-25-22-19-16-13-10-7-3/h26-27H,5-25,28H2,1-4H3
InChIKeyYNQLZMVGRJOFFG-UHFFFAOYSA-N
MW567.03 g/mol
LogP11.93
Rot. Bonds25

About 4-[bis(octylsulfanyl)methylidene]-2-methyl-6-(octylsulfanylmethyl)cyclohexa-2,5-dien-1-one

4-[bis(octylsulfanyl)methylidene]-2-methyl-6-(octylsulfanylmethyl)cyclohexa-2,5-dien-1-one (PubChem CID 15193186) has the molecular formula C33H58OS3 and a molecular weight of 567.03 g/mol. Its IUPAC name is 4-[bis(octylsulfanyl)methylidene]-2-methyl-6-(octylsulfanylmethyl)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[bis(octylsulfanyl)methylidene]-2-methyl-6-(octylsulfanylmethyl)cyclohexa-2,5-dien-1-one
PubChem CID15193186
Molecular FormulaC33H58OS3
Molecular Weight567.03 g/mol
Exact Mass566.36
IUPAC Name4-[bis(octylsulfanyl)methylidene]-2-methyl-6-(octylsulfanylmethyl)cyclohexa-2,5-dien-1-one
SMILESCCCCCCCCSCC1=CC(=C(SCCCCCCCC)SCCCCCCCC)C=C(C)C1=O
InChIInChI=1S/C33H58OS3/c1-5-8-11-14-17-20-23-35-28-31-27-30(26-29(4)32(31)34)33(36-24-21-18-15-12-9-6-2)37-25-22-19-16-13-10-7-3/h26-27H,5-25,28H2,1-4H3
InChIKeyYNQLZMVGRJOFFG-UHFFFAOYSA-N
XLogP11.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.03
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(3E)-4-methylhexa-3,5-dienyl]-1,3-dithian-2-yl]cyclohepta-2,4,6-trien-1-one
CID 10615539
4-[Bis(octylsulfanyl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
CID 11005697
4-[Bis(octylsulfanyl)methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 15193188
4-[Bis(octylsulfanyl)methylidene]-2-tert-butyl-6-methylcyclohexa-2,5-dien-1-one
CID 15193190
methyl 2-[(E)-[3-methyl-5-(octylsulfanylmethyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-octylsulfanylmethyl]sulfanylacetate
CID 134871935
3-Hexadecylsulfanyl-2,5-dimethylcyclohexa-2,5-diene-1,4-dione
CID 19824375
2-Octylsulfanyl-5-(4-octylsulfanyl-3,6-dioxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 53240848
2-methyl-1-[6-[[3-(2-methylprop-2-enoyl)-2H-thiopyran-6-yl]sulfanyl]-2H-thiopyran-3-yl]prop-2-en-1-one
CID 69978850
(3E,5Z)-1-dodecylsulfanyl-3-methylocta-3,5-dien-2-one
CID 89331341
1-[(4Z,5Z)-5-butylidene-4-[(2-methylcyclohexen-1-yl)methylidene]thiophen-2-yl]propan-1-one
CID 155327793
(2E,4E)-3-acetyl-5-decylsulfanylhexa-2,4-dienal;decane;ethane;formaldehyde;propane
CID 178630492
2,3-Dimethyl-5-octadecylsulfanylcyclohexa-2,5-diene-1,4-dione
CID 301601

Frequently Asked Questions

What is the IUPAC name of 4-[bis(octylsulfanyl)methylidene]-2-methyl-6-(octylsulfanylmethyl)cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[bis(octylsulfanyl)methylidene]-2-methyl-6-(octylsulfanylmethyl)cyclohexa-2,5-dien-1-one (CID 15193186) is 4-[bis(octylsulfanyl)methylidene]-2-methyl-6-(octylsulfanylmethyl)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[bis(octylsulfanyl)methylidene]-2-methyl-6-(octylsulfanylmethyl)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[bis(octylsulfanyl)methylidene]-2-methyl-6-(octylsulfanylmethyl)cyclohexa-2,5-dien-1-one is CCCCCCCCSCC1=CC(=C(SCCCCCCCC)SCCCCCCCC)C=C(C)C1=O.
What is the InChIKey of 4-[bis(octylsulfanyl)methylidene]-2-methyl-6-(octylsulfanylmethyl)cyclohexa-2,5-dien-1-one?
The InChIKey is YNQLZMVGRJOFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58OS3/c1-5-8-11-14-17-20-23-35-28-31-27-30(26-29(4)32(31)34)33(36-24-21-18-15-12-9-6-2)37-25-22-19-16-13-10-7-3/h26-27H,5-25,28H2,1-4H3.
What are the key properties of 4-[bis(octylsulfanyl)methylidene]-2-methyl-6-(octylsulfanylmethyl)cyclohexa-2,5-dien-1-one?
4-[bis(octylsulfanyl)methylidene]-2-methyl-6-(octylsulfanylmethyl)cyclohexa-2,5-dien-1-one has a molecular weight of 567.03 g/mol, XLogP of 11.93, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(octylsulfanyl)methylidene]-2-methyl-6-(octylsulfanylmethyl)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 15193186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).