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

C25H42OS2 — CID 15193188

IUPAC4-[bis(octylsulfanyl)methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
SMILESCCCCCCCCSC(SCCCCCCCC)=C1C=C(C)C(=O)C(C)=C1
InChIInChI=1S/C25H42OS2/c1-5-7-9-11-13-15-17-27-25(28-18-16-14-12-10-8-6-2)23-19-21(3)24(26)22(4)20-23/h19-20H,5-18H2,1-4H3
InChIKeyIQWRVEVPDYKWSP-UHFFFAOYSA-N
MW422.74 g/mol
LogP8.86
Rot. Bonds16

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

4-[bis(octylsulfanyl)methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one (PubChem CID 15193188) has the molecular formula C25H42OS2 and a molecular weight of 422.74 g/mol. Its IUPAC name is 4-[bis(octylsulfanyl)methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[bis(octylsulfanyl)methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
PubChem CID15193188
Molecular FormulaC25H42OS2
Molecular Weight422.74 g/mol
Exact Mass422.27
IUPAC Name4-[bis(octylsulfanyl)methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
SMILESCCCCCCCCSC(SCCCCCCCC)=C1C=C(C)C(=O)C(C)=C1
InChIInChI=1S/C25H42OS2/c1-5-7-9-11-13-15-17-27-25(28-18-16-14-12-10-8-6-2)23-19-21(3)24(26)22(4)20-23/h19-20H,5-18H2,1-4H3
InChIKeyIQWRVEVPDYKWSP-UHFFFAOYSA-N
XLogP8.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.74
LogP ≤ 58.86
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

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-methyl-6-(octylsulfanylmethyl)cyclohexa-2,5-dien-1-one
CID 15193186
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
2,6-Ditert-butyl-4-(butylsulfanylmethylidene)cyclohexa-2,5-dien-1-one;ethane
CID 158122599
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]-2,6-dimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[bis(octylsulfanyl)methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one (CID 15193188) is 4-[bis(octylsulfanyl)methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[bis(octylsulfanyl)methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[bis(octylsulfanyl)methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one is CCCCCCCCSC(SCCCCCCCC)=C1C=C(C)C(=O)C(C)=C1.
What is the InChIKey of 4-[bis(octylsulfanyl)methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?
The InChIKey is IQWRVEVPDYKWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42OS2/c1-5-7-9-11-13-15-17-27-25(28-18-16-14-12-10-8-6-2)23-19-21(3)24(26)22(4)20-23/h19-20H,5-18H2,1-4H3.
What are the key properties of 4-[bis(octylsulfanyl)methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?
4-[bis(octylsulfanyl)methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one has a molecular weight of 422.74 g/mol, XLogP of 8.86, 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-dimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 15193188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).