7,8-difluoro-4-oxa-2-thia-6,9-diazabicyclo[3.3.1]nona-1(9),5,7-triene

C5H2F2N2OS — CID 130233380

IUPAC7,8-difluoro-4-oxa-2-thia-6,9-diazabicyclo[3.3.1]nona-1(9),5,7-triene
SMILESFc1nc2nc(c1F)SCO2
InChIInChI=1S/C5H2F2N2OS/c6-2-3(7)8-5-9-4(2)11-1-10-5/h1H2
InChIKeyQXIAIUCILUWHEL-UHFFFAOYSA-N
MW176.15 g/mol
LogP1.20
Rot. Bonds

About 7,8-difluoro-4-oxa-2-thia-6,9-diazabicyclo[3.3.1]nona-1(9),5,7-triene

7,8-difluoro-4-oxa-2-thia-6,9-diazabicyclo[3.3.1]nona-1(9),5,7-triene (PubChem CID 130233380) has the molecular formula C5H2F2N2OS and a molecular weight of 176.15 g/mol. Its IUPAC name is 7,8-difluoro-4-oxa-2-thia-6,9-diazabicyclo[3.3.1]nona-1(9),5,7-triene.

Molecular Properties

Compound Name7,8-difluoro-4-oxa-2-thia-6,9-diazabicyclo[3.3.1]nona-1(9),5,7-triene
PubChem CID130233380
Molecular FormulaC5H2F2N2OS
Molecular Weight176.15 g/mol
Exact Mass175.99
IUPAC Name7,8-difluoro-4-oxa-2-thia-6,9-diazabicyclo[3.3.1]nona-1(9),5,7-triene
SMILESFc1nc2nc(c1F)SCO2
InChIInChI=1S/C5H2F2N2OS/c6-2-3(7)8-5-9-4(2)11-1-10-5/h1H2
InChIKeyQXIAIUCILUWHEL-UHFFFAOYSA-N
XLogP1.20
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.15
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7,8-difluoro-4-oxa-2-thia-6,9-diazabicyclo[3.3.1]nona-1(9),5,7-triene with MolForge

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Launch Full Analysis

Related Compounds

8-Chloro-7-fluoro-2,4-dithia-6,9-diazabicyclo[3.3.1]nona-1(9),5,7-triene
CID 126709826

Frequently Asked Questions

What is the IUPAC name of 7,8-difluoro-4-oxa-2-thia-6,9-diazabicyclo[3.3.1]nona-1(9),5,7-triene?
The IUPAC name of 7,8-difluoro-4-oxa-2-thia-6,9-diazabicyclo[3.3.1]nona-1(9),5,7-triene (CID 130233380) is 7,8-difluoro-4-oxa-2-thia-6,9-diazabicyclo[3.3.1]nona-1(9),5,7-triene.
What is the SMILES notation for 7,8-difluoro-4-oxa-2-thia-6,9-diazabicyclo[3.3.1]nona-1(9),5,7-triene?
The canonical SMILES for 7,8-difluoro-4-oxa-2-thia-6,9-diazabicyclo[3.3.1]nona-1(9),5,7-triene is Fc1nc2nc(c1F)SCO2.
What is the InChIKey of 7,8-difluoro-4-oxa-2-thia-6,9-diazabicyclo[3.3.1]nona-1(9),5,7-triene?
The InChIKey is QXIAIUCILUWHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F2N2OS/c6-2-3(7)8-5-9-4(2)11-1-10-5/h1H2.
What are the key properties of 7,8-difluoro-4-oxa-2-thia-6,9-diazabicyclo[3.3.1]nona-1(9),5,7-triene?
7,8-difluoro-4-oxa-2-thia-6,9-diazabicyclo[3.3.1]nona-1(9),5,7-triene has a molecular weight of 176.15 g/mol, XLogP of 1.20, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-difluoro-4-oxa-2-thia-6,9-diazabicyclo[3.3.1]nona-1(9),5,7-triene is sourced from PubChem (CID 130233380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).