2-decylsulfanylnaphthalene-1,4-dione

C20H26O2S — CID 71654397

IUPAC2-decylsulfanylnaphthalene-1,4-dione
SMILESCCCCCCCCCCSC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C20H26O2S/c1-2-3-4-5-6-7-8-11-14-23-19-15-18(21)16-12-9-10-13-17(16)20(19)22/h9-10,12-13,15H,2-8,11,14H2,1H3
InChIKeyVUZWHUNEAHNKDU-UHFFFAOYSA-N
MW330.49 g/mol
LogP5.82
Rot. Bonds10

About 2-decylsulfanylnaphthalene-1,4-dione

2-decylsulfanylnaphthalene-1,4-dione (PubChem CID 71654397) has the molecular formula C20H26O2S and a molecular weight of 330.49 g/mol. Its IUPAC name is 2-decylsulfanylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-decylsulfanylnaphthalene-1,4-dione
PubChem CID71654397
Molecular FormulaC20H26O2S
Molecular Weight330.49 g/mol
Exact Mass330.17
IUPAC Name2-decylsulfanylnaphthalene-1,4-dione
SMILESCCCCCCCCCCSC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C20H26O2S/c1-2-3-4-5-6-7-8-11-14-23-19-15-18(21)16-12-9-10-13-17(16)20(19)22/h9-10,12-13,15H,2-8,11,14H2,1H3
InChIKeyVUZWHUNEAHNKDU-UHFFFAOYSA-N
XLogP5.82
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.49
LogP ≤ 55.82
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-decylsulfanylnaphthalene-1,4-dione?
The IUPAC name of 2-decylsulfanylnaphthalene-1,4-dione (CID 71654397) is 2-decylsulfanylnaphthalene-1,4-dione.
What is the SMILES notation for 2-decylsulfanylnaphthalene-1,4-dione?
The canonical SMILES for 2-decylsulfanylnaphthalene-1,4-dione is CCCCCCCCCCSC1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of 2-decylsulfanylnaphthalene-1,4-dione?
The InChIKey is VUZWHUNEAHNKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2S/c1-2-3-4-5-6-7-8-11-14-23-19-15-18(21)16-12-9-10-13-17(16)20(19)22/h9-10,12-13,15H,2-8,11,14H2,1H3.
What are the key properties of 2-decylsulfanylnaphthalene-1,4-dione?
2-decylsulfanylnaphthalene-1,4-dione has a molecular weight of 330.49 g/mol, XLogP of 5.82, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decylsulfanylnaphthalene-1,4-dione is sourced from PubChem (CID 71654397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).