1,5-bis(2-phenylethylsulfanyl)anthracene-9,10-dione

C30H24O2S2 — CID 11016320

IUPAC1,5-bis(2-phenylethylsulfanyl)anthracene-9,10-dione
SMILESO=C1c2cccc(SCCc3ccccc3)c2C(=O)c2cccc(SCCc3ccccc3)c21
InChIInChI=1S/C30H24O2S2/c31-29-24-14-8-16-26(34-20-18-22-11-5-2-6-12-22)28(24)30(32)23-13-7-15-25(27(23)29)33-19-17-21-9-3-1-4-10-21/h1-16H,17-20H2
InChIKeyGBPNHZYJCPUAJF-UHFFFAOYSA-N
MW480.65 g/mol
LogP7.13
Rot. Bonds8

About 1,5-bis(2-phenylethylsulfanyl)anthracene-9,10-dione

1,5-bis(2-phenylethylsulfanyl)anthracene-9,10-dione (PubChem CID 11016320) has the molecular formula C30H24O2S2 and a molecular weight of 480.65 g/mol. Its IUPAC name is 1,5-bis(2-phenylethylsulfanyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1,5-bis(2-phenylethylsulfanyl)anthracene-9,10-dione
PubChem CID11016320
Molecular FormulaC30H24O2S2
Molecular Weight480.65 g/mol
Exact Mass480.12
IUPAC Name1,5-bis(2-phenylethylsulfanyl)anthracene-9,10-dione
SMILESO=C1c2cccc(SCCc3ccccc3)c2C(=O)c2cccc(SCCc3ccccc3)c21
InChIInChI=1S/C30H24O2S2/c31-29-24-14-8-16-26(34-20-18-22-11-5-2-6-12-22)28(24)30(32)23-13-7-15-25(27(23)29)33-19-17-21-9-3-1-4-10-21/h1-16H,17-20H2
InChIKeyGBPNHZYJCPUAJF-UHFFFAOYSA-N
XLogP7.13
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 57.13
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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Frequently Asked Questions

What is the IUPAC name of 1,5-bis(2-phenylethylsulfanyl)anthracene-9,10-dione?
The IUPAC name of 1,5-bis(2-phenylethylsulfanyl)anthracene-9,10-dione (CID 11016320) is 1,5-bis(2-phenylethylsulfanyl)anthracene-9,10-dione.
What is the SMILES notation for 1,5-bis(2-phenylethylsulfanyl)anthracene-9,10-dione?
The canonical SMILES for 1,5-bis(2-phenylethylsulfanyl)anthracene-9,10-dione is O=C1c2cccc(SCCc3ccccc3)c2C(=O)c2cccc(SCCc3ccccc3)c21.
What is the InChIKey of 1,5-bis(2-phenylethylsulfanyl)anthracene-9,10-dione?
The InChIKey is GBPNHZYJCPUAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24O2S2/c31-29-24-14-8-16-26(34-20-18-22-11-5-2-6-12-22)28(24)30(32)23-13-7-15-25(27(23)29)33-19-17-21-9-3-1-4-10-21/h1-16H,17-20H2.
What are the key properties of 1,5-bis(2-phenylethylsulfanyl)anthracene-9,10-dione?
1,5-bis(2-phenylethylsulfanyl)anthracene-9,10-dione has a molecular weight of 480.65 g/mol, XLogP of 7.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(2-phenylethylsulfanyl)anthracene-9,10-dione is sourced from PubChem (CID 11016320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).