2-(11-sulfanylundecyl)cyclohexa-2,5-diene-1,4-dione

C17H26O2S — CID 101052603

IUPAC2-(11-sulfanylundecyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(CCCCCCCCCCCS)=C1
InChIInChI=1S/C17H26O2S/c18-16-11-12-17(19)15(14-16)10-8-6-4-2-1-3-5-7-9-13-20/h11-12,14,20H,1-10,13H2
InChIKeyJIQPELGVONEEID-UHFFFAOYSA-N
MW294.46 g/mol
LogP4.45
Rot. Bonds11

About 2-(11-sulfanylundecyl)cyclohexa-2,5-diene-1,4-dione

2-(11-sulfanylundecyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 101052603) has the molecular formula C17H26O2S and a molecular weight of 294.46 g/mol. Its IUPAC name is 2-(11-sulfanylundecyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(11-sulfanylundecyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID101052603
Molecular FormulaC17H26O2S
Molecular Weight294.46 g/mol
Exact Mass294.17
IUPAC Name2-(11-sulfanylundecyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(CCCCCCCCCCCS)=C1
InChIInChI=1S/C17H26O2S/c18-16-11-12-17(19)15(14-16)10-8-6-4-2-1-3-5-7-9-13-20/h11-12,14,20H,1-10,13H2
InChIKeyJIQPELGVONEEID-UHFFFAOYSA-N
XLogP4.45
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 54.45
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-(11-sulfanylundecyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(11-sulfanylundecyl)cyclohexa-2,5-diene-1,4-dione (CID 101052603) is 2-(11-sulfanylundecyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(11-sulfanylundecyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(11-sulfanylundecyl)cyclohexa-2,5-diene-1,4-dione is O=C1C=CC(=O)C(CCCCCCCCCCCS)=C1.
What is the InChIKey of 2-(11-sulfanylundecyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is JIQPELGVONEEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2S/c18-16-11-12-17(19)15(14-16)10-8-6-4-2-1-3-5-7-9-13-20/h11-12,14,20H,1-10,13H2.
What are the key properties of 2-(11-sulfanylundecyl)cyclohexa-2,5-diene-1,4-dione?
2-(11-sulfanylundecyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 294.46 g/mol, XLogP of 4.45, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-sulfanylundecyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 101052603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).