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

C5H2ClFN2S2 — CID 126709826

IUPAC8-chloro-7-fluoro-2,4-dithia-6,9-diazabicyclo[3.3.1]nona-1(9),5,7-triene
SMILESFc1nc2nc(c1Cl)SCS2
InChIInChI=1S/C5H2ClFN2S2/c6-2-3(7)8-5-9-4(2)10-1-11-5/h1H2
InChIKeyYDHHTEARSMFYDX-UHFFFAOYSA-N
MW208.67 g/mol
LogP2.42
Rot. Bonds

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

8-chloro-7-fluoro-2,4-dithia-6,9-diazabicyclo[3.3.1]nona-1(9),5,7-triene (PubChem CID 126709826) has the molecular formula C5H2ClFN2S2 and a molecular weight of 208.67 g/mol. Its IUPAC name is 8-chloro-7-fluoro-2,4-dithia-6,9-diazabicyclo[3.3.1]nona-1(9),5,7-triene.

Molecular Properties

Compound Name8-chloro-7-fluoro-2,4-dithia-6,9-diazabicyclo[3.3.1]nona-1(9),5,7-triene
PubChem CID126709826
Molecular FormulaC5H2ClFN2S2
Molecular Weight208.67 g/mol
Exact Mass207.93
IUPAC Name8-chloro-7-fluoro-2,4-dithia-6,9-diazabicyclo[3.3.1]nona-1(9),5,7-triene
SMILESFc1nc2nc(c1Cl)SCS2
InChIInChI=1S/C5H2ClFN2S2/c6-2-3(7)8-5-9-4(2)10-1-11-5/h1H2
InChIKeyYDHHTEARSMFYDX-UHFFFAOYSA-N
XLogP2.42
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.67
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-chloro-7-fluoro-2,4-dithia-6,9-diazabicyclo[3.3.1]nona-1(9),5,7-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Chloro-4-fluoro-2,6-bis(methylsulfanyl)pyrimidine
CID 123146729
7,8-Difluoro-4-oxa-2-thia-6,9-diazabicyclo[3.3.1]nona-1(9),5,7-triene
CID 130233380
2,4-Dichloro-5-fluoro-6-methylsulfanylpyrimidine
CID 155784193

Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-fluoro-2,4-dithia-6,9-diazabicyclo[3.3.1]nona-1(9),5,7-triene?
The IUPAC name of 8-chloro-7-fluoro-2,4-dithia-6,9-diazabicyclo[3.3.1]nona-1(9),5,7-triene (CID 126709826) is 8-chloro-7-fluoro-2,4-dithia-6,9-diazabicyclo[3.3.1]nona-1(9),5,7-triene.
What is the SMILES notation for 8-chloro-7-fluoro-2,4-dithia-6,9-diazabicyclo[3.3.1]nona-1(9),5,7-triene?
The canonical SMILES for 8-chloro-7-fluoro-2,4-dithia-6,9-diazabicyclo[3.3.1]nona-1(9),5,7-triene is Fc1nc2nc(c1Cl)SCS2.
What is the InChIKey of 8-chloro-7-fluoro-2,4-dithia-6,9-diazabicyclo[3.3.1]nona-1(9),5,7-triene?
The InChIKey is YDHHTEARSMFYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2ClFN2S2/c6-2-3(7)8-5-9-4(2)10-1-11-5/h1H2.
What are the key properties of 8-chloro-7-fluoro-2,4-dithia-6,9-diazabicyclo[3.3.1]nona-1(9),5,7-triene?
8-chloro-7-fluoro-2,4-dithia-6,9-diazabicyclo[3.3.1]nona-1(9),5,7-triene has a molecular weight of 208.67 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-fluoro-2,4-dithia-6,9-diazabicyclo[3.3.1]nona-1(9),5,7-triene is sourced from PubChem (CID 126709826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).