2-decylsulfanylcyclohexa-2,5-diene-1,4-dione

C16H24O2S — CID 15606760

IUPAC2-decylsulfanylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCSC1=CC(=O)C=CC1=O
InChIInChI=1S/C16H24O2S/c1-2-3-4-5-6-7-8-9-12-19-16-13-14(17)10-11-15(16)18/h10-11,13H,2-9,12H2,1H3
InChIKeyCEDBQFXQQNMZOT-UHFFFAOYSA-N
MW280.43 g/mol
LogP4.45
Rot. Bonds10

About 2-decylsulfanylcyclohexa-2,5-diene-1,4-dione

2-decylsulfanylcyclohexa-2,5-diene-1,4-dione (PubChem CID 15606760) has the molecular formula C16H24O2S and a molecular weight of 280.43 g/mol. Its IUPAC name is 2-decylsulfanylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-decylsulfanylcyclohexa-2,5-diene-1,4-dione
PubChem CID15606760
Molecular FormulaC16H24O2S
Molecular Weight280.43 g/mol
Exact Mass280.15
IUPAC Name2-decylsulfanylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCSC1=CC(=O)C=CC1=O
InChIInChI=1S/C16H24O2S/c1-2-3-4-5-6-7-8-9-12-19-16-13-14(17)10-11-15(16)18/h10-11,13H,2-9,12H2,1H3
InChIKeyCEDBQFXQQNMZOT-UHFFFAOYSA-N
XLogP4.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 54.45
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-decylsulfanylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-decylsulfanylcyclohexa-2,5-diene-1,4-dione (CID 15606760) is 2-decylsulfanylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-decylsulfanylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-decylsulfanylcyclohexa-2,5-diene-1,4-dione is CCCCCCCCCCSC1=CC(=O)C=CC1=O.
What is the InChIKey of 2-decylsulfanylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is CEDBQFXQQNMZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2S/c1-2-3-4-5-6-7-8-9-12-19-16-13-14(17)10-11-15(16)18/h10-11,13H,2-9,12H2,1H3.
What are the key properties of 2-decylsulfanylcyclohexa-2,5-diene-1,4-dione?
2-decylsulfanylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 280.43 g/mol, XLogP of 4.45, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decylsulfanylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 15606760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).