2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-4,11,15,22-tetrone

C20H8O4S2 — CID 3722301

IUPAC2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-4,11,15,22-tetrone
SMILESO=c1c2ccccc2c(=O)c2sc3c(=O)c4ccccc4c(=O)c3sc12
InChIInChI=1S/C20H8O4S2/c21-13-9-5-1-2-6-10(9)14(22)18-17(13)25-19-15(23)11-7-3-4-8-12(11)16(24)20(19)26-18/h1-8H
InChIKeyHQSADPBKAVDUAS-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.30
Rot. Bonds

About 2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-4,11,15,22-tetrone

2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-4,11,15,22-tetrone (PubChem CID 3722301) has the molecular formula C20H8O4S2 and a molecular weight of 376.41 g/mol. Its IUPAC name is 2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-4,11,15,22-tetrone.

Molecular Properties

Compound Name2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-4,11,15,22-tetrone
PubChem CID3722301
Molecular FormulaC20H8O4S2
Molecular Weight376.41 g/mol
Exact Mass375.99
IUPAC Name2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-4,11,15,22-tetrone
SMILESO=c1c2ccccc2c(=O)c2sc3c(=O)c4ccccc4c(=O)c3sc12
InChIInChI=1S/C20H8O4S2/c21-13-9-5-1-2-6-10(9)14(22)18-17(13)25-19-15(23)11-7-3-4-8-12(11)16(24)20(19)26-18/h1-8H
InChIKeyHQSADPBKAVDUAS-UHFFFAOYSA-N
XLogP3.30
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-4,11,15,22-tetrone?
The IUPAC name of 2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-4,11,15,22-tetrone (CID 3722301) is 2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-4,11,15,22-tetrone.
What is the SMILES notation for 2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-4,11,15,22-tetrone?
The canonical SMILES for 2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-4,11,15,22-tetrone is O=c1c2ccccc2c(=O)c2sc3c(=O)c4ccccc4c(=O)c3sc12.
What is the InChIKey of 2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-4,11,15,22-tetrone?
The InChIKey is HQSADPBKAVDUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8O4S2/c21-13-9-5-1-2-6-10(9)14(22)18-17(13)25-19-15(23)11-7-3-4-8-12(11)16(24)20(19)26-18/h1-8H.
What are the key properties of 2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-4,11,15,22-tetrone?
2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-4,11,15,22-tetrone has a molecular weight of 376.41 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-4,11,15,22-tetrone is sourced from PubChem (CID 3722301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).