1,5-bis[(4-methylphenyl)sulfanyl]anthracene-9,10-dione

C28H20O2S2 — CID 11004910

IUPAC1,5-bis[(4-methylphenyl)sulfanyl]anthracene-9,10-dione
SMILESCc1ccc(Sc2cccc3c2C(=O)c2cccc(Sc4ccc(C)cc4)c2C3=O)cc1
InChIInChI=1S/C28H20O2S2/c1-17-9-13-19(14-10-17)31-23-7-3-5-21-25(23)27(29)22-6-4-8-24(26(22)28(21)30)32-20-15-11-18(2)12-16-20/h3-16H,1-2H3
InChIKeyCOERIAURPYSSGZ-UHFFFAOYSA-N
MW452.60 g/mol
LogP7.38
Rot. Bonds4

About 1,5-bis[(4-methylphenyl)sulfanyl]anthracene-9,10-dione

1,5-bis[(4-methylphenyl)sulfanyl]anthracene-9,10-dione (PubChem CID 11004910) has the molecular formula C28H20O2S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 1,5-bis[(4-methylphenyl)sulfanyl]anthracene-9,10-dione.

Molecular Properties

Compound Name1,5-bis[(4-methylphenyl)sulfanyl]anthracene-9,10-dione
PubChem CID11004910
Molecular FormulaC28H20O2S2
Molecular Weight452.60 g/mol
Exact Mass452.09
IUPAC Name1,5-bis[(4-methylphenyl)sulfanyl]anthracene-9,10-dione
SMILESCc1ccc(Sc2cccc3c2C(=O)c2cccc(Sc4ccc(C)cc4)c2C3=O)cc1
InChIInChI=1S/C28H20O2S2/c1-17-9-13-19(14-10-17)31-23-7-3-5-21-25(23)27(29)22-6-4-8-24(26(22)28(21)30)32-20-15-11-18(2)12-16-20/h3-16H,1-2H3
InChIKeyCOERIAURPYSSGZ-UHFFFAOYSA-N
XLogP7.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9,10-Anthracenedione, 1,8-bis(phenylthio)-
CID 83650
9,10-Anthracenedione, 1-(phenylthio)-
CID 25905
Mls000756557
CID 312601
2-(7-Oxo-7H-benz(DE)anthracen-3-ylthio)acetic acid
CID 50603
14H-anthra[2,1,9-mna]thioxanthen-14-one
CID 85358
Anthraquinone, 2-(phenylthio)-
CID 25906
2-(1-oxonaphtho[2,1-b]thien-2(1H)-ylidene)naphtho[2,1-b]thiophen-1(2H)-one
CID 3000710
2-phenyl-4H-benzo[h]thiochromen-4-one
CID 830498
1,1-Dioxo-2-phenylbenzo[h]thiochromen-4-one
CID 155529320
2-(2-Fluorophenyl)benzo[h]thiochromen-4-one
CID 155552491
2,3-Bis(phenylsulfanyl)naphthalene-1,4-dione
CID 15890879
12H-Benzo[b]thioxanthen-12-one
CID 621739

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[(4-methylphenyl)sulfanyl]anthracene-9,10-dione?
The IUPAC name of 1,5-bis[(4-methylphenyl)sulfanyl]anthracene-9,10-dione (CID 11004910) is 1,5-bis[(4-methylphenyl)sulfanyl]anthracene-9,10-dione.
What is the SMILES notation for 1,5-bis[(4-methylphenyl)sulfanyl]anthracene-9,10-dione?
The canonical SMILES for 1,5-bis[(4-methylphenyl)sulfanyl]anthracene-9,10-dione is Cc1ccc(Sc2cccc3c2C(=O)c2cccc(Sc4ccc(C)cc4)c2C3=O)cc1.
What is the InChIKey of 1,5-bis[(4-methylphenyl)sulfanyl]anthracene-9,10-dione?
The InChIKey is COERIAURPYSSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20O2S2/c1-17-9-13-19(14-10-17)31-23-7-3-5-21-25(23)27(29)22-6-4-8-24(26(22)28(21)30)32-20-15-11-18(2)12-16-20/h3-16H,1-2H3.
What are the key properties of 1,5-bis[(4-methylphenyl)sulfanyl]anthracene-9,10-dione?
1,5-bis[(4-methylphenyl)sulfanyl]anthracene-9,10-dione has a molecular weight of 452.60 g/mol, XLogP of 7.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[(4-methylphenyl)sulfanyl]anthracene-9,10-dione is sourced from PubChem (CID 11004910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).