3-hexadecylsulfanyl-2,5-dimethylcyclohexa-2,5-diene-1,4-dione

C24H40O2S — CID 19824375

IUPAC3-hexadecylsulfanyl-2,5-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCCCCCCSC1=C(C)C(=O)C=C(C)C1=O
InChIInChI=1S/C24H40O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-24-21(3)22(25)19-20(2)23(24)26/h19H,4-18H2,1-3H3
InChIKeyYRZMXTNZPNAUJR-UHFFFAOYSA-N
MW392.65 g/mol
LogP7.57
Rot. Bonds16

About 3-hexadecylsulfanyl-2,5-dimethylcyclohexa-2,5-diene-1,4-dione

3-hexadecylsulfanyl-2,5-dimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 19824375) has the molecular formula C24H40O2S and a molecular weight of 392.65 g/mol. Its IUPAC name is 3-hexadecylsulfanyl-2,5-dimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-hexadecylsulfanyl-2,5-dimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID19824375
Molecular FormulaC24H40O2S
Molecular Weight392.65 g/mol
Exact Mass392.27
IUPAC Name3-hexadecylsulfanyl-2,5-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCCCCCCSC1=C(C)C(=O)C=C(C)C1=O
InChIInChI=1S/C24H40O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-24-21(3)22(25)19-20(2)23(24)26/h19H,4-18H2,1-3H3
InChIKeyYRZMXTNZPNAUJR-UHFFFAOYSA-N
XLogP7.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.65
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 3-hexadecylsulfanyl-2,5-dimethylcyclohexa-2,5-diene-1,4-dione with MolForge

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Related Compounds

2-(Dodecylsulfanyl)-1,4-benzoquinone
CID 269320
2-(Octadecylsulfanyl)cyclohexa-2,5-diene-1,4-dione
CID 4457695
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-[(E)-[3-methyl-5-(octylsulfanylmethyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-octylsulfanylmethyl]sulfanylacetate
CID 134871935
2,5-Bis(dodecylsulfanyl)cyclohexa-2,5-diene-1,4-dione
CID 269321
4-cyclohexylsulfanyl-3-methyl-2-[(Z)-pent-2-enyl]cyclopent-2-en-1-one
CID 13176142
2-Decylsulfanylcyclohexa-2,5-diene-1,4-dione
CID 15606760
2-Hexadecylsulfanylcyclohexa-2,5-diene-1,4-dione
CID 20152756
5-Octadecylthiophen-3-one
CID 20189223
S-ethyl 2-(3-oxocyclohexen-1-yl)ethanethioate
CID 20274264
[2-(Cyclohexen-1-yl)-2-oxoethyl]-dimethylsulfanium
CID 23535018

Frequently Asked Questions

What is the IUPAC name of 3-hexadecylsulfanyl-2,5-dimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-hexadecylsulfanyl-2,5-dimethylcyclohexa-2,5-diene-1,4-dione (CID 19824375) is 3-hexadecylsulfanyl-2,5-dimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-hexadecylsulfanyl-2,5-dimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-hexadecylsulfanyl-2,5-dimethylcyclohexa-2,5-diene-1,4-dione is CCCCCCCCCCCCCCCCSC1=C(C)C(=O)C=C(C)C1=O.
What is the InChIKey of 3-hexadecylsulfanyl-2,5-dimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is YRZMXTNZPNAUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-24-21(3)22(25)19-20(2)23(24)26/h19H,4-18H2,1-3H3.
What are the key properties of 3-hexadecylsulfanyl-2,5-dimethylcyclohexa-2,5-diene-1,4-dione?
3-hexadecylsulfanyl-2,5-dimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 392.65 g/mol, XLogP of 7.57, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecylsulfanyl-2,5-dimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 19824375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).