2-heptylsulfinylnaphthalene-1,4-dione

C17H20O3S — CID 71652236

IUPAC2-heptylsulfinylnaphthalene-1,4-dione
SMILESCCCCCCCS(=O)C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C17H20O3S/c1-2-3-4-5-8-11-21(20)16-12-15(18)13-9-6-7-10-14(13)17(16)19/h6-7,9-10,12H,2-5,8,11H2,1H3
InChIKeyJOJRYYZGCOYVLM-UHFFFAOYSA-N
MW304.41 g/mol
LogP3.67
Rot. Bonds7

About 2-heptylsulfinylnaphthalene-1,4-dione

2-heptylsulfinylnaphthalene-1,4-dione (PubChem CID 71652236) has the molecular formula C17H20O3S and a molecular weight of 304.41 g/mol. Its IUPAC name is 2-heptylsulfinylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-heptylsulfinylnaphthalene-1,4-dione
PubChem CID71652236
Molecular FormulaC17H20O3S
Molecular Weight304.41 g/mol
Exact Mass304.11
IUPAC Name2-heptylsulfinylnaphthalene-1,4-dione
SMILESCCCCCCCS(=O)C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C17H20O3S/c1-2-3-4-5-8-11-21(20)16-12-15(18)13-9-6-7-10-14(13)17(16)19/h6-7,9-10,12H,2-5,8,11H2,1H3
InChIKeyJOJRYYZGCOYVLM-UHFFFAOYSA-N
XLogP3.67
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.67
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-heptylsulfinylnaphthalene-1,4-dione?
The IUPAC name of 2-heptylsulfinylnaphthalene-1,4-dione (CID 71652236) is 2-heptylsulfinylnaphthalene-1,4-dione.
What is the SMILES notation for 2-heptylsulfinylnaphthalene-1,4-dione?
The canonical SMILES for 2-heptylsulfinylnaphthalene-1,4-dione is CCCCCCCS(=O)C1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of 2-heptylsulfinylnaphthalene-1,4-dione?
The InChIKey is JOJRYYZGCOYVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3S/c1-2-3-4-5-8-11-21(20)16-12-15(18)13-9-6-7-10-14(13)17(16)19/h6-7,9-10,12H,2-5,8,11H2,1H3.
What are the key properties of 2-heptylsulfinylnaphthalene-1,4-dione?
2-heptylsulfinylnaphthalene-1,4-dione has a molecular weight of 304.41 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptylsulfinylnaphthalene-1,4-dione is sourced from PubChem (CID 71652236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).