1,5-bis(ethylsulfanyl)anthracene-9,10-dione

C18H16O2S2 — CID 11142042

IUPAC1,5-bis(ethylsulfanyl)anthracene-9,10-dione
SMILESCCSc1cccc2c1C(=O)c1cccc(SCC)c1C2=O
InChIInChI=1S/C18H16O2S2/c1-3-21-13-9-5-7-11-15(13)17(19)12-8-6-10-14(22-4-2)16(12)18(11)20/h5-10H,3-4H2,1-2H3
InChIKeyPVTDUORSRFHXKE-UHFFFAOYSA-N
MW328.46 g/mol
LogP4.69
Rot. Bonds4

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

1,5-bis(ethylsulfanyl)anthracene-9,10-dione (PubChem CID 11142042) has the molecular formula C18H16O2S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1,5-bis(ethylsulfanyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1,5-bis(ethylsulfanyl)anthracene-9,10-dione
PubChem CID11142042
Molecular FormulaC18H16O2S2
Molecular Weight328.46 g/mol
Exact Mass328.06
IUPAC Name1,5-bis(ethylsulfanyl)anthracene-9,10-dione
SMILESCCSc1cccc2c1C(=O)c1cccc(SCC)c1C2=O
InChIInChI=1S/C18H16O2S2/c1-3-21-13-9-5-7-11-15(13)17(19)12-8-6-10-14(22-4-2)16(12)18(11)20/h5-10H,3-4H2,1-2H3
InChIKeyPVTDUORSRFHXKE-UHFFFAOYSA-N
XLogP4.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.69
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(ethylsulfanyl)anthracene-9,10-dione?
The IUPAC name of 1,5-bis(ethylsulfanyl)anthracene-9,10-dione (CID 11142042) is 1,5-bis(ethylsulfanyl)anthracene-9,10-dione.
What is the SMILES notation for 1,5-bis(ethylsulfanyl)anthracene-9,10-dione?
The canonical SMILES for 1,5-bis(ethylsulfanyl)anthracene-9,10-dione is CCSc1cccc2c1C(=O)c1cccc(SCC)c1C2=O.
What is the InChIKey of 1,5-bis(ethylsulfanyl)anthracene-9,10-dione?
The InChIKey is PVTDUORSRFHXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2S2/c1-3-21-13-9-5-7-11-15(13)17(19)12-8-6-10-14(22-4-2)16(12)18(11)20/h5-10H,3-4H2,1-2H3.
What are the key properties of 1,5-bis(ethylsulfanyl)anthracene-9,10-dione?
1,5-bis(ethylsulfanyl)anthracene-9,10-dione has a molecular weight of 328.46 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(ethylsulfanyl)anthracene-9,10-dione is sourced from PubChem (CID 11142042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).