11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaene-9,13-dione

C18H8O2S — CID 13177158

IUPAC11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaene-9,13-dione
SMILESO=c1c2ccccc2c2c1sc1c(=O)c3ccccc3c12
InChIInChI=1S/C18H8O2S/c19-15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16(20)18(14)21-17(13)15/h1-8H
InChIKeyTVCJPZUJIWSQOR-UHFFFAOYSA-N
MW288.33 g/mol
LogP3.96
Rot. Bonds

About 11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaene-9,13-dione

11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaene-9,13-dione (PubChem CID 13177158) has the molecular formula C18H8O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaene-9,13-dione.

Molecular Properties

Compound Name11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaene-9,13-dione
PubChem CID13177158
Molecular FormulaC18H8O2S
Molecular Weight288.33 g/mol
Exact Mass288.02
IUPAC Name11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaene-9,13-dione
SMILESO=c1c2ccccc2c2c1sc1c(=O)c3ccccc3c12
InChIInChI=1S/C18H8O2S/c19-15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16(20)18(14)21-17(13)15/h1-8H
InChIKeyTVCJPZUJIWSQOR-UHFFFAOYSA-N
XLogP3.96
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaene-9,13-dione?
The IUPAC name of 11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaene-9,13-dione (CID 13177158) is 11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaene-9,13-dione.
What is the SMILES notation for 11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaene-9,13-dione?
The canonical SMILES for 11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaene-9,13-dione is O=c1c2ccccc2c2c1sc1c(=O)c3ccccc3c12.
What is the InChIKey of 11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaene-9,13-dione?
The InChIKey is TVCJPZUJIWSQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8O2S/c19-15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16(20)18(14)21-17(13)15/h1-8H.
What are the key properties of 11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaene-9,13-dione?
11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaene-9,13-dione has a molecular weight of 288.33 g/mol, XLogP of 3.96, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaene-9,13-dione is sourced from PubChem (CID 13177158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).