6-(2,6-dimethylphenyl)sulfanyl-2-[1-(2,6-dimethylphenyl)sulfanyl-4-methylpent-3-enyl]-5,8-dihydroxynaphthalene-1,4-dione

C32H32O4S2 — CID 53353261

IUPAC6-(2,6-dimethylphenyl)sulfanyl-2-[1-(2,6-dimethylphenyl)sulfanyl-4-methylpent-3-enyl]-5,8-dihydroxynaphthalene-1,4-dione
SMILESCC(C)=CCC(Sc1c(C)cccc1C)C1=CC(=O)c2c(O)c(Sc3c(C)cccc3C)cc(O)c2C1=O
InChIInChI=1S/C32H32O4S2/c1-17(2)13-14-25(37-31-18(3)9-7-10-19(31)4)22-15-23(33)28-27(29(22)35)24(34)16-26(30(28)36)38-32-20(5)11-8-12-21(32)6/h7-13,15-16,25,34,36H,14H2,1-6H3
InChIKeyPPIOTXRHDRGCQW-UHFFFAOYSA-N
MW544.74 g/mol
LogP8.31
Rot. Bonds7

About 6-(2,6-dimethylphenyl)sulfanyl-2-[1-(2,6-dimethylphenyl)sulfanyl-4-methylpent-3-enyl]-5,8-dihydroxynaphthalene-1,4-dione

6-(2,6-dimethylphenyl)sulfanyl-2-[1-(2,6-dimethylphenyl)sulfanyl-4-methylpent-3-enyl]-5,8-dihydroxynaphthalene-1,4-dione (PubChem CID 53353261) has the molecular formula C32H32O4S2 and a molecular weight of 544.74 g/mol. Its IUPAC name is 6-(2,6-dimethylphenyl)sulfanyl-2-[1-(2,6-dimethylphenyl)sulfanyl-4-methylpent-3-enyl]-5,8-dihydroxynaphthalene-1,4-dione.

Molecular Properties

Compound Name6-(2,6-dimethylphenyl)sulfanyl-2-[1-(2,6-dimethylphenyl)sulfanyl-4-methylpent-3-enyl]-5,8-dihydroxynaphthalene-1,4-dione
PubChem CID53353261
Molecular FormulaC32H32O4S2
Molecular Weight544.74 g/mol
Exact Mass544.17
IUPAC Name6-(2,6-dimethylphenyl)sulfanyl-2-[1-(2,6-dimethylphenyl)sulfanyl-4-methylpent-3-enyl]-5,8-dihydroxynaphthalene-1,4-dione
SMILESCC(C)=CCC(Sc1c(C)cccc1C)C1=CC(=O)c2c(O)c(Sc3c(C)cccc3C)cc(O)c2C1=O
InChIInChI=1S/C32H32O4S2/c1-17(2)13-14-25(37-31-18(3)9-7-10-19(31)4)22-15-23(33)28-27(29(22)35)24(34)16-26(30(28)36)38-32-20(5)11-8-12-21(32)6/h7-13,15-16,25,34,36H,14H2,1-6H3
InChIKeyPPIOTXRHDRGCQW-UHFFFAOYSA-N
XLogP8.31
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 58.31
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

5,8-dihydroxy-2-(4-methyl-1-phenylsulfanylpent-3-enyl)-7-phenylsulfanylnaphthalene-1,4-dione
CID 11431787
6-(3,4-dimethoxyphenyl)sulfanyl-2-[1-(3,4-dimethoxyphenyl)sulfanyl-4-methylpent-3-enyl]-5,8-dihydroxynaphthalene-1,4-dione
CID 53353358
5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;methoxymethane
CID 174526528
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
5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;formic acid
CID 174651969
5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phosphoric acid
CID 174804181
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-(2,3-dimethylphenoxy)acetate
CID 71494875
5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;phenyl formate
CID 174671596
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-phenylacetate
CID 10341278
5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phenyl hydrogen carbonate
CID 174671597
[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] pentanoate
CID 21468086

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethylphenyl)sulfanyl-2-[1-(2,6-dimethylphenyl)sulfanyl-4-methylpent-3-enyl]-5,8-dihydroxynaphthalene-1,4-dione?
The IUPAC name of 6-(2,6-dimethylphenyl)sulfanyl-2-[1-(2,6-dimethylphenyl)sulfanyl-4-methylpent-3-enyl]-5,8-dihydroxynaphthalene-1,4-dione (CID 53353261) is 6-(2,6-dimethylphenyl)sulfanyl-2-[1-(2,6-dimethylphenyl)sulfanyl-4-methylpent-3-enyl]-5,8-dihydroxynaphthalene-1,4-dione.
What is the SMILES notation for 6-(2,6-dimethylphenyl)sulfanyl-2-[1-(2,6-dimethylphenyl)sulfanyl-4-methylpent-3-enyl]-5,8-dihydroxynaphthalene-1,4-dione?
The canonical SMILES for 6-(2,6-dimethylphenyl)sulfanyl-2-[1-(2,6-dimethylphenyl)sulfanyl-4-methylpent-3-enyl]-5,8-dihydroxynaphthalene-1,4-dione is CC(C)=CCC(Sc1c(C)cccc1C)C1=CC(=O)c2c(O)c(Sc3c(C)cccc3C)cc(O)c2C1=O.
What is the InChIKey of 6-(2,6-dimethylphenyl)sulfanyl-2-[1-(2,6-dimethylphenyl)sulfanyl-4-methylpent-3-enyl]-5,8-dihydroxynaphthalene-1,4-dione?
The InChIKey is PPIOTXRHDRGCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32O4S2/c1-17(2)13-14-25(37-31-18(3)9-7-10-19(31)4)22-15-23(33)28-27(29(22)35)24(34)16-26(30(28)36)38-32-20(5)11-8-12-21(32)6/h7-13,15-16,25,34,36H,14H2,1-6H3.
What are the key properties of 6-(2,6-dimethylphenyl)sulfanyl-2-[1-(2,6-dimethylphenyl)sulfanyl-4-methylpent-3-enyl]-5,8-dihydroxynaphthalene-1,4-dione?
6-(2,6-dimethylphenyl)sulfanyl-2-[1-(2,6-dimethylphenyl)sulfanyl-4-methylpent-3-enyl]-5,8-dihydroxynaphthalene-1,4-dione has a molecular weight of 544.74 g/mol, XLogP of 8.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dimethylphenyl)sulfanyl-2-[1-(2,6-dimethylphenyl)sulfanyl-4-methylpent-3-enyl]-5,8-dihydroxynaphthalene-1,4-dione is sourced from PubChem (CID 53353261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).