2,3,5-trimethyl-6-(15-sulfanylpentadecyl)cyclohexa-2,5-diene-1,4-dione

C24H40O2S — CID 132573343

IUPAC2,3,5-trimethyl-6-(15-sulfanylpentadecyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCCCCCCCCCCCCCS)=C(C)C1=O
InChIInChI=1S/C24H40O2S/c1-19-20(2)24(26)22(21(3)23(19)25)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-27/h27H,4-18H2,1-3H3
InChIKeyZEAWFGNXSCXZNL-UHFFFAOYSA-N
MW392.65 g/mol
LogP7.18
Rot. Bonds15

About 2,3,5-trimethyl-6-(15-sulfanylpentadecyl)cyclohexa-2,5-diene-1,4-dione

2,3,5-trimethyl-6-(15-sulfanylpentadecyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 132573343) has the molecular formula C24H40O2S and a molecular weight of 392.65 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-(15-sulfanylpentadecyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trimethyl-6-(15-sulfanylpentadecyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID132573343
Molecular FormulaC24H40O2S
Molecular Weight392.65 g/mol
Exact Mass392.27
IUPAC Name2,3,5-trimethyl-6-(15-sulfanylpentadecyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCCCCCCCCCCCCCS)=C(C)C1=O
InChIInChI=1S/C24H40O2S/c1-19-20(2)24(26)22(21(3)23(19)25)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-27/h27H,4-18H2,1-3H3
InChIKeyZEAWFGNXSCXZNL-UHFFFAOYSA-N
XLogP7.18
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.65
LogP ≤ 57.18
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-6-(15-sulfanylpentadecyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trimethyl-6-(15-sulfanylpentadecyl)cyclohexa-2,5-diene-1,4-dione (CID 132573343) is 2,3,5-trimethyl-6-(15-sulfanylpentadecyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trimethyl-6-(15-sulfanylpentadecyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trimethyl-6-(15-sulfanylpentadecyl)cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCCCCCCCCCCCCCCS)=C(C)C1=O.
What is the InChIKey of 2,3,5-trimethyl-6-(15-sulfanylpentadecyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is ZEAWFGNXSCXZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O2S/c1-19-20(2)24(26)22(21(3)23(19)25)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-27/h27H,4-18H2,1-3H3.
What are the key properties of 2,3,5-trimethyl-6-(15-sulfanylpentadecyl)cyclohexa-2,5-diene-1,4-dione?
2,3,5-trimethyl-6-(15-sulfanylpentadecyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 392.65 g/mol, XLogP of 7.18, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-6-(15-sulfanylpentadecyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 132573343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).