6,16-difluoro-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

C18H6F2O2S — CID 134381495

IUPAC6,16-difluoro-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
SMILESO=c1c2cc(F)ccc2c2c1sc1c(=O)c3cc(F)ccc3c12
InChIInChI=1S/C18H6F2O2S/c19-7-1-3-9-11(5-7)15(21)17-13(9)14-10-4-2-8(20)6-12(10)16(22)18(14)23-17/h1-6H
InChIKeyMXQIEOURWONGLQ-UHFFFAOYSA-N
MW324.31 g/mol
LogP4.24
Rot. Bonds

About 6,16-difluoro-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

6,16-difluoro-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 134381495) has the molecular formula C18H6F2O2S and a molecular weight of 324.31 g/mol. Its IUPAC name is 6,16-difluoro-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 Name6,16-difluoro-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 CID134381495
Molecular FormulaC18H6F2O2S
Molecular Weight324.31 g/mol
Exact Mass324.01
IUPAC Name6,16-difluoro-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
SMILESO=c1c2cc(F)ccc2c2c1sc1c(=O)c3cc(F)ccc3c12
InChIInChI=1S/C18H6F2O2S/c19-7-1-3-9-11(5-7)15(21)17-13(9)14-10-4-2-8(20)6-12(10)16(22)18(14)23-17/h1-6H
InChIKeyMXQIEOURWONGLQ-UHFFFAOYSA-N
XLogP4.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6,16-difluoro-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 6,16-difluoro-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 6,16-difluoro-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 134381495) is 6,16-difluoro-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 6,16-difluoro-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 6,16-difluoro-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 O=c1c2cc(F)ccc2c2c1sc1c(=O)c3cc(F)ccc3c12.
What is the InChIKey of 6,16-difluoro-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 MXQIEOURWONGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6F2O2S/c19-7-1-3-9-11(5-7)15(21)17-13(9)14-10-4-2-8(20)6-12(10)16(22)18(14)23-17/h1-6H.
What are the key properties of 6,16-difluoro-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?
6,16-difluoro-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 324.31 g/mol, XLogP of 4.24, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,16-difluoro-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 134381495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).