17-thia-11-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11,13,15-heptaene-2,9-dione

C15H8NO2S+ — CID 4656192

IUPAC17-thia-11-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11,13,15-heptaene-2,9-dione
SMILESO=C1c2ccccc2C(=O)c2c1sc1cccc[n+]21
InChIInChI=1S/C15H8NO2S/c17-13-9-5-1-2-6-10(9)14(18)15-12(13)16-8-4-3-7-11(16)19-15/h1-8H/q+1
InChIKeyTUVSEDDUORWXPS-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.26
Rot. Bonds

About 17-thia-11-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11,13,15-heptaene-2,9-dione

17-thia-11-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11,13,15-heptaene-2,9-dione (PubChem CID 4656192) has the molecular formula C15H8NO2S+ and a molecular weight of 266.30 g/mol. Its IUPAC name is 17-thia-11-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11,13,15-heptaene-2,9-dione.

Molecular Properties

Compound Name17-thia-11-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11,13,15-heptaene-2,9-dione
PubChem CID4656192
Molecular FormulaC15H8NO2S+
Molecular Weight266.30 g/mol
Exact Mass266.03
IUPAC Name17-thia-11-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11,13,15-heptaene-2,9-dione
SMILESO=C1c2ccccc2C(=O)c2c1sc1cccc[n+]21
InChIInChI=1S/C15H8NO2S/c17-13-9-5-1-2-6-10(9)14(18)15-12(13)16-8-4-3-7-11(16)19-15/h1-8H/q+1
InChIKeyTUVSEDDUORWXPS-UHFFFAOYSA-N
XLogP2.26
TPSA38.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 17-thia-11-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11,13,15-heptaene-2,9-dione?
The IUPAC name of 17-thia-11-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11,13,15-heptaene-2,9-dione (CID 4656192) is 17-thia-11-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11,13,15-heptaene-2,9-dione.
What is the SMILES notation for 17-thia-11-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11,13,15-heptaene-2,9-dione?
The canonical SMILES for 17-thia-11-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11,13,15-heptaene-2,9-dione is O=C1c2ccccc2C(=O)c2c1sc1cccc[n+]21.
What is the InChIKey of 17-thia-11-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11,13,15-heptaene-2,9-dione?
The InChIKey is TUVSEDDUORWXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8NO2S/c17-13-9-5-1-2-6-10(9)14(18)15-12(13)16-8-4-3-7-11(16)19-15/h1-8H/q+1.
What are the key properties of 17-thia-11-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11,13,15-heptaene-2,9-dione?
17-thia-11-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11,13,15-heptaene-2,9-dione has a molecular weight of 266.30 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-thia-11-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11,13,15-heptaene-2,9-dione is sourced from PubChem (CID 4656192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).