5,8-dihydroxy-2-(4-methyl-1-phenylsulfanylpent-3-enyl)-7-phenylsulfanylnaphthalene-1,4-dione

C28H24O4S2 — CID 11431787

IUPAC5,8-dihydroxy-2-(4-methyl-1-phenylsulfanylpent-3-enyl)-7-phenylsulfanylnaphthalene-1,4-dione
SMILESCC(C)=CCC(Sc1ccccc1)C1=CC(=O)c2c(O)cc(Sc3ccccc3)c(O)c2C1=O
InChIInChI=1S/C28H24O4S2/c1-17(2)13-14-23(33-18-9-5-3-6-10-18)20-15-21(29)25-22(30)16-24(28(32)26(25)27(20)31)34-19-11-7-4-8-12-19/h3-13,15-16,23,30,32H,14H2,1-2H3
InChIKeyQWJSFTYVCIMITB-UHFFFAOYSA-N
MW488.63 g/mol
LogP7.07
Rot. Bonds7

About 5,8-dihydroxy-2-(4-methyl-1-phenylsulfanylpent-3-enyl)-7-phenylsulfanylnaphthalene-1,4-dione

5,8-dihydroxy-2-(4-methyl-1-phenylsulfanylpent-3-enyl)-7-phenylsulfanylnaphthalene-1,4-dione (PubChem CID 11431787) has the molecular formula C28H24O4S2 and a molecular weight of 488.63 g/mol. Its IUPAC name is 5,8-dihydroxy-2-(4-methyl-1-phenylsulfanylpent-3-enyl)-7-phenylsulfanylnaphthalene-1,4-dione.

Molecular Properties

Compound Name5,8-dihydroxy-2-(4-methyl-1-phenylsulfanylpent-3-enyl)-7-phenylsulfanylnaphthalene-1,4-dione
PubChem CID11431787
Molecular FormulaC28H24O4S2
Molecular Weight488.63 g/mol
Exact Mass488.11
IUPAC Name5,8-dihydroxy-2-(4-methyl-1-phenylsulfanylpent-3-enyl)-7-phenylsulfanylnaphthalene-1,4-dione
SMILESCC(C)=CCC(Sc1ccccc1)C1=CC(=O)c2c(O)cc(Sc3ccccc3)c(O)c2C1=O
InChIInChI=1S/C28H24O4S2/c1-17(2)13-14-23(33-18-9-5-3-6-10-18)20-15-21(29)25-22(30)16-24(28(32)26(25)27(20)31)34-19-11-7-4-8-12-19/h3-13,15-16,23,30,32H,14H2,1-2H3
InChIKeyQWJSFTYVCIMITB-UHFFFAOYSA-N
XLogP7.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-(3,4-dimethoxyphenyl)sulfanyl-2-[1-(3,4-dimethoxyphenyl)sulfanyl-4-methylpent-3-enyl]-5,8-dihydroxynaphthalene-1,4-dione
CID 53353358
6-(2,6-dimethylphenyl)sulfanyl-2-[1-(2,6-dimethylphenyl)sulfanyl-4-methylpent-3-enyl]-5,8-dihydroxynaphthalene-1,4-dione
CID 53353261
5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;ethanol
CID 146295223
5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;hydrate
CID 146295224
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-phenylacetate
CID 10341278
5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;methoxymethane
CID 174526528
5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;formic acid
CID 174651969
5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;phenyl formate
CID 174671596
5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phenyl hydrogen carbonate
CID 174671597
5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phosphoric acid
CID 174804181
4,8-diamino-1,5-dihydroxy-2,6-bis(phenylsulfanyl)anthracene-9,10-dione
CID 163939420
[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2,2-difluoropropanoate
CID 66547094

Frequently Asked Questions

What is the IUPAC name of 5,8-dihydroxy-2-(4-methyl-1-phenylsulfanylpent-3-enyl)-7-phenylsulfanylnaphthalene-1,4-dione?
The IUPAC name of 5,8-dihydroxy-2-(4-methyl-1-phenylsulfanylpent-3-enyl)-7-phenylsulfanylnaphthalene-1,4-dione (CID 11431787) is 5,8-dihydroxy-2-(4-methyl-1-phenylsulfanylpent-3-enyl)-7-phenylsulfanylnaphthalene-1,4-dione.
What is the SMILES notation for 5,8-dihydroxy-2-(4-methyl-1-phenylsulfanylpent-3-enyl)-7-phenylsulfanylnaphthalene-1,4-dione?
The canonical SMILES for 5,8-dihydroxy-2-(4-methyl-1-phenylsulfanylpent-3-enyl)-7-phenylsulfanylnaphthalene-1,4-dione is CC(C)=CCC(Sc1ccccc1)C1=CC(=O)c2c(O)cc(Sc3ccccc3)c(O)c2C1=O.
What is the InChIKey of 5,8-dihydroxy-2-(4-methyl-1-phenylsulfanylpent-3-enyl)-7-phenylsulfanylnaphthalene-1,4-dione?
The InChIKey is QWJSFTYVCIMITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O4S2/c1-17(2)13-14-23(33-18-9-5-3-6-10-18)20-15-21(29)25-22(30)16-24(28(32)26(25)27(20)31)34-19-11-7-4-8-12-19/h3-13,15-16,23,30,32H,14H2,1-2H3.
What are the key properties of 5,8-dihydroxy-2-(4-methyl-1-phenylsulfanylpent-3-enyl)-7-phenylsulfanylnaphthalene-1,4-dione?
5,8-dihydroxy-2-(4-methyl-1-phenylsulfanylpent-3-enyl)-7-phenylsulfanylnaphthalene-1,4-dione has a molecular weight of 488.63 g/mol, XLogP of 7.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dihydroxy-2-(4-methyl-1-phenylsulfanylpent-3-enyl)-7-phenylsulfanylnaphthalene-1,4-dione is sourced from PubChem (CID 11431787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).