12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15,17,19-octaene-3,10,14,21-tetrone

C20H8O4S — CID 15154132

IUPAC12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15,17,19-octaene-3,10,14,21-tetrone
SMILESO=c1c2ccccc2c(=O)c2c1sc1c(=O)c3ccccc3c(=O)c12
InChIInChI=1S/C20H8O4S/c21-15-9-5-1-3-7-11(9)17(23)19-13(15)14-16(22)10-6-2-4-8-12(10)18(24)20(14)25-19/h1-8H
InChIKeyPWUWIMAXHCTYJA-UHFFFAOYSA-N
MW344.35 g/mol
LogP2.68
Rot. Bonds

About 12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15,17,19-octaene-3,10,14,21-tetrone

12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15,17,19-octaene-3,10,14,21-tetrone (PubChem CID 15154132) has the molecular formula C20H8O4S and a molecular weight of 344.35 g/mol. Its IUPAC name is 12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15,17,19-octaene-3,10,14,21-tetrone.

Molecular Properties

Compound Name12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15,17,19-octaene-3,10,14,21-tetrone
PubChem CID15154132
Molecular FormulaC20H8O4S
Molecular Weight344.35 g/mol
Exact Mass344.01
IUPAC Name12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15,17,19-octaene-3,10,14,21-tetrone
SMILESO=c1c2ccccc2c(=O)c2c1sc1c(=O)c3ccccc3c(=O)c12
InChIInChI=1S/C20H8O4S/c21-15-9-5-1-3-7-11(9)17(23)19-13(15)14-16(22)10-6-2-4-8-12(10)18(24)20(14)25-19/h1-8H
InChIKeyPWUWIMAXHCTYJA-UHFFFAOYSA-N
XLogP2.68
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15,17,19-octaene-3,10,14,21-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15,17,19-octaene-3,10,14,21-tetrone?
The IUPAC name of 12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15,17,19-octaene-3,10,14,21-tetrone (CID 15154132) is 12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15,17,19-octaene-3,10,14,21-tetrone.
What is the SMILES notation for 12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15,17,19-octaene-3,10,14,21-tetrone?
The canonical SMILES for 12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15,17,19-octaene-3,10,14,21-tetrone is O=c1c2ccccc2c(=O)c2c1sc1c(=O)c3ccccc3c(=O)c12.
What is the InChIKey of 12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15,17,19-octaene-3,10,14,21-tetrone?
The InChIKey is PWUWIMAXHCTYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8O4S/c21-15-9-5-1-3-7-11(9)17(23)19-13(15)14-16(22)10-6-2-4-8-12(10)18(24)20(14)25-19/h1-8H.
What are the key properties of 12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15,17,19-octaene-3,10,14,21-tetrone?
12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15,17,19-octaene-3,10,14,21-tetrone has a molecular weight of 344.35 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15,17,19-octaene-3,10,14,21-tetrone is sourced from PubChem (CID 15154132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).