2-heptylsulfanylnaphthalene-1,4-dione

C17H20O2S — CID 57411027

IUPAC2-heptylsulfanylnaphthalene-1,4-dione
SMILESCCCCCCCSC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C17H20O2S/c1-2-3-4-5-8-11-20-16-12-15(18)13-9-6-7-10-14(13)17(16)19/h6-7,9-10,12H,2-5,8,11H2,1H3
InChIKeyKUCKSRCSUFUNKD-UHFFFAOYSA-N
MW288.41 g/mol
LogP4.65
Rot. Bonds7

About 2-heptylsulfanylnaphthalene-1,4-dione

2-heptylsulfanylnaphthalene-1,4-dione (PubChem CID 57411027) has the molecular formula C17H20O2S and a molecular weight of 288.41 g/mol. Its IUPAC name is 2-heptylsulfanylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-heptylsulfanylnaphthalene-1,4-dione
PubChem CID57411027
Molecular FormulaC17H20O2S
Molecular Weight288.41 g/mol
Exact Mass288.12
IUPAC Name2-heptylsulfanylnaphthalene-1,4-dione
SMILESCCCCCCCSC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C17H20O2S/c1-2-3-4-5-8-11-20-16-12-15(18)13-9-6-7-10-14(13)17(16)19/h6-7,9-10,12H,2-5,8,11H2,1H3
InChIKeyKUCKSRCSUFUNKD-UHFFFAOYSA-N
XLogP4.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 54.65
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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Related Compounds

6-chloro-2-hexylsulfanylnaphthalene-1,4-dione
CID 19909011
2-heptylnaphthalene-1,4-dione
CID 3016258
2-hexylnaphthalene-1,4-dione
CID 14200725
2-[(5-undecyl-1,3,4-thiadiazol-2-yl)sulfanyl]naphthalene-1,4-dione
CID 15836713
1,2-bis(tricosylsulfanyl)benzene
CID 91011021
2-pentadecylsulfinylnaphthalene-1,4-dione
CID 71652242
2-methylsulfonylsulfanylnaphthalene-1,4-dione
CID 125350105
2-dec-3-ynylnaphthalene-1,4-dione
CID 165064818
2-[5-(1,4-dioxonaphthalen-2-yl)-1-octylpyrrol-2-yl]naphthalene-1,4-dione
CID 10696448
1-methyl-2-undecylsulfanylbenzene
CID 173415196
2-tetracosylsulfanylphenol
CID 139712021
nickel;octylsulfanylbenzene
CID 157277722

Frequently Asked Questions

What is the IUPAC name of 2-heptylsulfanylnaphthalene-1,4-dione?
The IUPAC name of 2-heptylsulfanylnaphthalene-1,4-dione (CID 57411027) is 2-heptylsulfanylnaphthalene-1,4-dione.
What is the SMILES notation for 2-heptylsulfanylnaphthalene-1,4-dione?
The canonical SMILES for 2-heptylsulfanylnaphthalene-1,4-dione is CCCCCCCSC1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of 2-heptylsulfanylnaphthalene-1,4-dione?
The InChIKey is KUCKSRCSUFUNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2S/c1-2-3-4-5-8-11-20-16-12-15(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-heptylsulfanylnaphthalene-1,4-dione?
2-heptylsulfanylnaphthalene-1,4-dione has a molecular weight of 288.41 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptylsulfanylnaphthalene-1,4-dione is sourced from PubChem (CID 57411027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).