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

C20H20O2S2 — CID 11760086

IUPAC1,5-bis(propylsulfanyl)anthracene-9,10-dione
SMILESCCCSc1cccc2c1C(=O)c1cccc(SCCC)c1C2=O
InChIInChI=1S/C20H20O2S2/c1-3-11-23-15-9-5-7-13-17(15)19(21)14-8-6-10-16(24-12-4-2)18(14)20(13)22/h5-10H,3-4,11-12H2,1-2H3
InChIKeyKIGQCFUSRYPQNG-UHFFFAOYSA-N
MW356.51 g/mol
LogP5.47
Rot. Bonds6

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

1,5-bis(propylsulfanyl)anthracene-9,10-dione (PubChem CID 11760086) has the molecular formula C20H20O2S2 and a molecular weight of 356.51 g/mol. Its IUPAC name is 1,5-bis(propylsulfanyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1,5-bis(propylsulfanyl)anthracene-9,10-dione
PubChem CID11760086
Molecular FormulaC20H20O2S2
Molecular Weight356.51 g/mol
Exact Mass356.09
IUPAC Name1,5-bis(propylsulfanyl)anthracene-9,10-dione
SMILESCCCSc1cccc2c1C(=O)c1cccc(SCCC)c1C2=O
InChIInChI=1S/C20H20O2S2/c1-3-11-23-15-9-5-7-13-17(15)19(21)14-8-6-10-16(24-12-4-2)18(14)20(13)22/h5-10H,3-4,11-12H2,1-2H3
InChIKeyKIGQCFUSRYPQNG-UHFFFAOYSA-N
XLogP5.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.47
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(propylsulfanyl)anthracene-9,10-dione?
The IUPAC name of 1,5-bis(propylsulfanyl)anthracene-9,10-dione (CID 11760086) is 1,5-bis(propylsulfanyl)anthracene-9,10-dione.
What is the SMILES notation for 1,5-bis(propylsulfanyl)anthracene-9,10-dione?
The canonical SMILES for 1,5-bis(propylsulfanyl)anthracene-9,10-dione is CCCSc1cccc2c1C(=O)c1cccc(SCCC)c1C2=O.
What is the InChIKey of 1,5-bis(propylsulfanyl)anthracene-9,10-dione?
The InChIKey is KIGQCFUSRYPQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O2S2/c1-3-11-23-15-9-5-7-13-17(15)19(21)14-8-6-10-16(24-12-4-2)18(14)20(13)22/h5-10H,3-4,11-12H2,1-2H3.
What are the key properties of 1,5-bis(propylsulfanyl)anthracene-9,10-dione?
1,5-bis(propylsulfanyl)anthracene-9,10-dione has a molecular weight of 356.51 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(propylsulfanyl)anthracene-9,10-dione is sourced from PubChem (CID 11760086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).