6,7-difluoro-13-oxa-10-thiatetracyclo[9.7.0.03,8.012,16]octadeca-1(11),3(8),4,6,12(16),17-hexaen-2-one

C16H10F2O2S — CID 175730684

IUPAC6,7-difluoro-13-oxa-10-thiatetracyclo[9.7.0.03,8.012,16]octadeca-1(11),3(8),4,6,12(16),17-hexaen-2-one
SMILESO=C1c2ccc(F)c(F)c2CSc2c1ccc1c2OCC1
InChIInChI=1S/C16H10F2O2S/c17-12-4-3-9-11(13(12)18)7-21-16-10(14(9)19)2-1-8-5-6-20-15(8)16/h1-4H,5-7H2
InChIKeyYZOSMPRHHZMKHC-UHFFFAOYSA-N
MW304.32 g/mol
LogP3.74
Rot. Bonds

About 6,7-difluoro-13-oxa-10-thiatetracyclo[9.7.0.03,8.012,16]octadeca-1(11),3(8),4,6,12(16),17-hexaen-2-one

6,7-difluoro-13-oxa-10-thiatetracyclo[9.7.0.03,8.012,16]octadeca-1(11),3(8),4,6,12(16),17-hexaen-2-one (PubChem CID 175730684) has the molecular formula C16H10F2O2S and a molecular weight of 304.32 g/mol. Its IUPAC name is 6,7-difluoro-13-oxa-10-thiatetracyclo[9.7.0.03,8.012,16]octadeca-1(11),3(8),4,6,12(16),17-hexaen-2-one.

Molecular Properties

Compound Name6,7-difluoro-13-oxa-10-thiatetracyclo[9.7.0.03,8.012,16]octadeca-1(11),3(8),4,6,12(16),17-hexaen-2-one
PubChem CID175730684
Molecular FormulaC16H10F2O2S
Molecular Weight304.32 g/mol
Exact Mass304.04
IUPAC Name6,7-difluoro-13-oxa-10-thiatetracyclo[9.7.0.03,8.012,16]octadeca-1(11),3(8),4,6,12(16),17-hexaen-2-one
SMILESO=C1c2ccc(F)c(F)c2CSc2c1ccc1c2OCC1
InChIInChI=1S/C16H10F2O2S/c17-12-4-3-9-11(13(12)18)7-21-16-10(14(9)19)2-1-8-5-6-20-15(8)16/h1-4H,5-7H2
InChIKeyYZOSMPRHHZMKHC-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6,7-difluoro-13-oxa-10-thiatetracyclo[9.7.0.03,8.012,16]octadeca-1(11),3(8),4,6,12(16),17-hexaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-13-oxa-10-thiatetracyclo[9.7.0.03,8.012,16]octadeca-1(11),3(8),4,6,12(16),17-hexaen-2-one?
The IUPAC name of 6,7-difluoro-13-oxa-10-thiatetracyclo[9.7.0.03,8.012,16]octadeca-1(11),3(8),4,6,12(16),17-hexaen-2-one (CID 175730684) is 6,7-difluoro-13-oxa-10-thiatetracyclo[9.7.0.03,8.012,16]octadeca-1(11),3(8),4,6,12(16),17-hexaen-2-one.
What is the SMILES notation for 6,7-difluoro-13-oxa-10-thiatetracyclo[9.7.0.03,8.012,16]octadeca-1(11),3(8),4,6,12(16),17-hexaen-2-one?
The canonical SMILES for 6,7-difluoro-13-oxa-10-thiatetracyclo[9.7.0.03,8.012,16]octadeca-1(11),3(8),4,6,12(16),17-hexaen-2-one is O=C1c2ccc(F)c(F)c2CSc2c1ccc1c2OCC1.
What is the InChIKey of 6,7-difluoro-13-oxa-10-thiatetracyclo[9.7.0.03,8.012,16]octadeca-1(11),3(8),4,6,12(16),17-hexaen-2-one?
The InChIKey is YZOSMPRHHZMKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2O2S/c17-12-4-3-9-11(13(12)18)7-21-16-10(14(9)19)2-1-8-5-6-20-15(8)16/h1-4H,5-7H2.
What are the key properties of 6,7-difluoro-13-oxa-10-thiatetracyclo[9.7.0.03,8.012,16]octadeca-1(11),3(8),4,6,12(16),17-hexaen-2-one?
6,7-difluoro-13-oxa-10-thiatetracyclo[9.7.0.03,8.012,16]octadeca-1(11),3(8),4,6,12(16),17-hexaen-2-one has a molecular weight of 304.32 g/mol, XLogP of 3.74, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-13-oxa-10-thiatetracyclo[9.7.0.03,8.012,16]octadeca-1(11),3(8),4,6,12(16),17-hexaen-2-one is sourced from PubChem (CID 175730684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).