4,12-difluoro-18-thiatetracyclo[13.2.1.02,7.09,14]octadeca-1(17),2(7),3,5,9(14),10,12,15-octaen-8-one

C17H8F2OS — CID 169095983

IUPAC4,12-difluoro-18-thiatetracyclo[13.2.1.02,7.09,14]octadeca-1(17),2(7),3,5,9(14),10,12,15-octaen-8-one
SMILESO=C1c2ccc(F)cc2-c2ccc(s2)-c2cc(F)ccc21
InChIInChI=1S/C17H8F2OS/c18-9-1-3-11-13(7-9)15-5-6-16(21-15)14-8-10(19)2-4-12(14)17(11)20/h1-8H
InChIKeyJXXWSXIOBYVGFN-UHFFFAOYSA-N
MW298.31 g/mol
LogP4.90
Rot. Bonds

About 4,12-difluoro-18-thiatetracyclo[13.2.1.02,7.09,14]octadeca-1(17),2(7),3,5,9(14),10,12,15-octaen-8-one

4,12-difluoro-18-thiatetracyclo[13.2.1.02,7.09,14]octadeca-1(17),2(7),3,5,9(14),10,12,15-octaen-8-one (PubChem CID 169095983) has the molecular formula C17H8F2OS and a molecular weight of 298.31 g/mol. Its IUPAC name is 4,12-difluoro-18-thiatetracyclo[13.2.1.02,7.09,14]octadeca-1(17),2(7),3,5,9(14),10,12,15-octaen-8-one.

Molecular Properties

Compound Name4,12-difluoro-18-thiatetracyclo[13.2.1.02,7.09,14]octadeca-1(17),2(7),3,5,9(14),10,12,15-octaen-8-one
PubChem CID169095983
Molecular FormulaC17H8F2OS
Molecular Weight298.31 g/mol
Exact Mass298.03
IUPAC Name4,12-difluoro-18-thiatetracyclo[13.2.1.02,7.09,14]octadeca-1(17),2(7),3,5,9(14),10,12,15-octaen-8-one
SMILESO=C1c2ccc(F)cc2-c2ccc(s2)-c2cc(F)ccc21
InChIInChI=1S/C17H8F2OS/c18-9-1-3-11-13(7-9)15-5-6-16(21-15)14-8-10(19)2-4-12(14)17(11)20/h1-8H
InChIKeyJXXWSXIOBYVGFN-UHFFFAOYSA-N
XLogP4.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4,12-difluoro-18-thiatetracyclo[13.2.1.02,7.09,14]octadeca-1(17),2(7),3,5,9(14),10,12,15-octaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,12-difluoro-18-thiatetracyclo[13.2.1.02,7.09,14]octadeca-1(17),2(7),3,5,9(14),10,12,15-octaen-8-one?
The IUPAC name of 4,12-difluoro-18-thiatetracyclo[13.2.1.02,7.09,14]octadeca-1(17),2(7),3,5,9(14),10,12,15-octaen-8-one (CID 169095983) is 4,12-difluoro-18-thiatetracyclo[13.2.1.02,7.09,14]octadeca-1(17),2(7),3,5,9(14),10,12,15-octaen-8-one.
What is the SMILES notation for 4,12-difluoro-18-thiatetracyclo[13.2.1.02,7.09,14]octadeca-1(17),2(7),3,5,9(14),10,12,15-octaen-8-one?
The canonical SMILES for 4,12-difluoro-18-thiatetracyclo[13.2.1.02,7.09,14]octadeca-1(17),2(7),3,5,9(14),10,12,15-octaen-8-one is O=C1c2ccc(F)cc2-c2ccc(s2)-c2cc(F)ccc21.
What is the InChIKey of 4,12-difluoro-18-thiatetracyclo[13.2.1.02,7.09,14]octadeca-1(17),2(7),3,5,9(14),10,12,15-octaen-8-one?
The InChIKey is JXXWSXIOBYVGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F2OS/c18-9-1-3-11-13(7-9)15-5-6-16(21-15)14-8-10(19)2-4-12(14)17(11)20/h1-8H.
What are the key properties of 4,12-difluoro-18-thiatetracyclo[13.2.1.02,7.09,14]octadeca-1(17),2(7),3,5,9(14),10,12,15-octaen-8-one?
4,12-difluoro-18-thiatetracyclo[13.2.1.02,7.09,14]octadeca-1(17),2(7),3,5,9(14),10,12,15-octaen-8-one has a molecular weight of 298.31 g/mol, XLogP of 4.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-difluoro-18-thiatetracyclo[13.2.1.02,7.09,14]octadeca-1(17),2(7),3,5,9(14),10,12,15-octaen-8-one is sourced from PubChem (CID 169095983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).