5,8-dihydroxy-2-(4-octylphenyl)sulfanylnaphthalene-1,4-dione

C24H26O4S — CID 54218381

IUPAC5,8-dihydroxy-2-(4-octylphenyl)sulfanylnaphthalene-1,4-dione
SMILESCCCCCCCCc1ccc(SC2=CC(=O)c3c(O)ccc(O)c3C2=O)cc1
InChIInChI=1S/C24H26O4S/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)29-21-15-20(27)22-18(25)13-14-19(26)23(22)24(21)28/h9-15,25-26H,2-8H2,1H3
InChIKeyQATYTPVDSBXDIX-UHFFFAOYSA-N
MW410.54 g/mol
LogP6.06
Rot. Bonds9

About 5,8-dihydroxy-2-(4-octylphenyl)sulfanylnaphthalene-1,4-dione

5,8-dihydroxy-2-(4-octylphenyl)sulfanylnaphthalene-1,4-dione (PubChem CID 54218381) has the molecular formula C24H26O4S and a molecular weight of 410.54 g/mol. Its IUPAC name is 5,8-dihydroxy-2-(4-octylphenyl)sulfanylnaphthalene-1,4-dione.

Molecular Properties

Compound Name5,8-dihydroxy-2-(4-octylphenyl)sulfanylnaphthalene-1,4-dione
PubChem CID54218381
Molecular FormulaC24H26O4S
Molecular Weight410.54 g/mol
Exact Mass410.16
IUPAC Name5,8-dihydroxy-2-(4-octylphenyl)sulfanylnaphthalene-1,4-dione
SMILESCCCCCCCCc1ccc(SC2=CC(=O)c3c(O)ccc(O)c3C2=O)cc1
InChIInChI=1S/C24H26O4S/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)29-21-15-20(27)22-18(25)13-14-19(26)23(22)24(21)28/h9-15,25-26H,2-8H2,1H3
InChIKeyQATYTPVDSBXDIX-UHFFFAOYSA-N
XLogP6.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

5,8-dihydroxy-2-(4-pentylphenyl)sulfanylnaphthalene-1,4-dione
CID 54177563
1-hexyl-4-(4-methylphenyl)sulfanylbenzene
CID 143882001
2,6-bis(4-hexylphenyl)-5,8-dihydroxynaphthalene-1,4-dione
CID 57142110
1-chloro-5-(4-hexylphenyl)sulfanylanthracene-9,10-dione
CID 59690900
3-(4-dodecylphenyl)sulfanylphenol
CID 19594225
3-hydroxy-2-(4-octylphenyl)sulfanylpyrimidin-4-one
CID 67823309
2-amino-4-(4-butylphenyl)sulfanylphenol
CID 70535162
4-nonylbenzenesulfonamide
CID 19845394
1-butyl-4-nonylbenzene
CID 59545302
1-octyl-4-phenylsulfanylbenzene;phenylmethanol
CID 143504950
5,8-dihydroxy-2-(1-hydroxypentyl)naphthalene-1,4-dione
CID 10564379
(4-dodecylphenyl) thiohypochlorite
CID 71324332

Frequently Asked Questions

What is the IUPAC name of 5,8-dihydroxy-2-(4-octylphenyl)sulfanylnaphthalene-1,4-dione?
The IUPAC name of 5,8-dihydroxy-2-(4-octylphenyl)sulfanylnaphthalene-1,4-dione (CID 54218381) is 5,8-dihydroxy-2-(4-octylphenyl)sulfanylnaphthalene-1,4-dione.
What is the SMILES notation for 5,8-dihydroxy-2-(4-octylphenyl)sulfanylnaphthalene-1,4-dione?
The canonical SMILES for 5,8-dihydroxy-2-(4-octylphenyl)sulfanylnaphthalene-1,4-dione is CCCCCCCCc1ccc(SC2=CC(=O)c3c(O)ccc(O)c3C2=O)cc1.
What is the InChIKey of 5,8-dihydroxy-2-(4-octylphenyl)sulfanylnaphthalene-1,4-dione?
The InChIKey is QATYTPVDSBXDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O4S/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)29-21-15-20(27)22-18(25)13-14-19(26)23(22)24(21)28/h9-15,25-26H,2-8H2,1H3.
What are the key properties of 5,8-dihydroxy-2-(4-octylphenyl)sulfanylnaphthalene-1,4-dione?
5,8-dihydroxy-2-(4-octylphenyl)sulfanylnaphthalene-1,4-dione has a molecular weight of 410.54 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dihydroxy-2-(4-octylphenyl)sulfanylnaphthalene-1,4-dione is sourced from PubChem (CID 54218381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).