10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-2,12-dione

C18H8O2S2 — CID 10615659

IUPAC10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-2,12-dione
SMILESO=C1c2sc3ccccc3c2C(=O)c2sc3ccccc3c21
InChIInChI=1S/C18H8O2S2/c19-15-13-9-5-1-3-7-11(9)21-17(13)16(20)14-10-6-2-4-8-12(10)22-18(14)15/h1-8H
InChIKeyNQWRHNMGEZQGNQ-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.89
Rot. Bonds

About 10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-2,12-dione

10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-2,12-dione (PubChem CID 10615659) has the molecular formula C18H8O2S2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-2,12-dione.

Molecular Properties

Compound Name10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-2,12-dione
PubChem CID10615659
Molecular FormulaC18H8O2S2
Molecular Weight320.39 g/mol
Exact Mass320.00
IUPAC Name10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-2,12-dione
SMILESO=C1c2sc3ccccc3c2C(=O)c2sc3ccccc3c21
InChIInChI=1S/C18H8O2S2/c19-15-13-9-5-1-3-7-11(9)21-17(13)16(20)14-10-6-2-4-8-12(10)22-18(14)15/h1-8H
InChIKeyNQWRHNMGEZQGNQ-UHFFFAOYSA-N
XLogP4.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-2,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-2,12-dione?
The IUPAC name of 10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-2,12-dione (CID 10615659) is 10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-2,12-dione.
What is the SMILES notation for 10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-2,12-dione?
The canonical SMILES for 10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-2,12-dione is O=C1c2sc3ccccc3c2C(=O)c2sc3ccccc3c21.
What is the InChIKey of 10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-2,12-dione?
The InChIKey is NQWRHNMGEZQGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8O2S2/c19-15-13-9-5-1-3-7-11(9)21-17(13)16(20)14-10-6-2-4-8-12(10)22-18(14)15/h1-8H.
What are the key properties of 10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-2,12-dione?
10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-2,12-dione has a molecular weight of 320.39 g/mol, XLogP of 4.89, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-2,12-dione is sourced from PubChem (CID 10615659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).