6-methyl-16-(trifluoromethyl)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaene-9,13-dione

C20H9F3O2S — CID 134381498

IUPAC6-methyl-16-(trifluoromethyl)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaene-9,13-dione
SMILESCc1ccc2c(c1)c(=O)c1sc3c(=O)c4cc(C(F)(F)F)ccc4c3c12
InChIInChI=1S/C20H9F3O2S/c1-8-2-4-10-12(6-8)16(24)18-14(10)15-11-5-3-9(20(21,22)23)7-13(11)17(25)19(15)26-18/h2-7H,1H3
InChIKeyICDKAVRCCOJQLY-UHFFFAOYSA-N
MW370.35 g/mol
LogP5.28
Rot. Bonds

About 6-methyl-16-(trifluoromethyl)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaene-9,13-dione

6-methyl-16-(trifluoromethyl)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaene-9,13-dione (PubChem CID 134381498) has the molecular formula C20H9F3O2S and a molecular weight of 370.35 g/mol. Its IUPAC name is 6-methyl-16-(trifluoromethyl)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaene-9,13-dione.

Molecular Properties

Compound Name6-methyl-16-(trifluoromethyl)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaene-9,13-dione
PubChem CID134381498
Molecular FormulaC20H9F3O2S
Molecular Weight370.35 g/mol
Exact Mass370.03
IUPAC Name6-methyl-16-(trifluoromethyl)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaene-9,13-dione
SMILESCc1ccc2c(c1)c(=O)c1sc3c(=O)c4cc(C(F)(F)F)ccc4c3c12
InChIInChI=1S/C20H9F3O2S/c1-8-2-4-10-12(6-8)16(24)18-14(10)15-11-5-3-9(20(21,22)23)7-13(11)17(25)19(15)26-18/h2-7H,1H3
InChIKeyICDKAVRCCOJQLY-UHFFFAOYSA-N
XLogP5.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.35
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-methyl-16-(trifluoromethyl)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaene-9,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-16-(trifluoromethyl)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaene-9,13-dione?
The IUPAC name of 6-methyl-16-(trifluoromethyl)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaene-9,13-dione (CID 134381498) is 6-methyl-16-(trifluoromethyl)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaene-9,13-dione.
What is the SMILES notation for 6-methyl-16-(trifluoromethyl)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaene-9,13-dione?
The canonical SMILES for 6-methyl-16-(trifluoromethyl)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaene-9,13-dione is Cc1ccc2c(c1)c(=O)c1sc3c(=O)c4cc(C(F)(F)F)ccc4c3c12.
What is the InChIKey of 6-methyl-16-(trifluoromethyl)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaene-9,13-dione?
The InChIKey is ICDKAVRCCOJQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9F3O2S/c1-8-2-4-10-12(6-8)16(24)18-14(10)15-11-5-3-9(20(21,22)23)7-13(11)17(25)19(15)26-18/h2-7H,1H3.
What are the key properties of 6-methyl-16-(trifluoromethyl)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaene-9,13-dione?
6-methyl-16-(trifluoromethyl)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaene-9,13-dione has a molecular weight of 370.35 g/mol, XLogP of 5.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-16-(trifluoromethyl)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaene-9,13-dione is sourced from PubChem (CID 134381498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).