12-[2-(2-fluorophenoxy)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene

C17H15FN2OS2 — CID 7886686

IUPAC12-[2-(2-fluorophenoxy)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
SMILESFc1ccccc1OCCSc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C17H15FN2OS2/c18-12-5-1-2-6-13(12)21-8-9-22-16-15-11-4-3-7-14(11)23-17(15)20-10-19-16/h1-2,5-6,10H,3-4,7-9H2
InChIKeyDQIUDBINICLXAM-UHFFFAOYSA-N
MW346.45 g/mol
LogP4.49
Rot. Bonds5

About 12-[2-(2-fluorophenoxy)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene

12-[2-(2-fluorophenoxy)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene (PubChem CID 7886686) has the molecular formula C17H15FN2OS2 and a molecular weight of 346.45 g/mol. Its IUPAC name is 12-[2-(2-fluorophenoxy)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene.

Molecular Properties

Compound Name12-[2-(2-fluorophenoxy)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
PubChem CID7886686
Molecular FormulaC17H15FN2OS2
Molecular Weight346.45 g/mol
Exact Mass346.06
IUPAC Name12-[2-(2-fluorophenoxy)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
SMILESFc1ccccc1OCCSc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C17H15FN2OS2/c18-12-5-1-2-6-13(12)21-8-9-22-16-15-11-4-3-7-14(11)23-17(15)20-10-19-16/h1-2,5-6,10H,3-4,7-9H2
InChIKeyDQIUDBINICLXAM-UHFFFAOYSA-N
XLogP4.49
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-[2-(2-fluorophenoxy)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene?
The IUPAC name of 12-[2-(2-fluorophenoxy)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene (CID 7886686) is 12-[2-(2-fluorophenoxy)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene.
What is the SMILES notation for 12-[2-(2-fluorophenoxy)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene?
The canonical SMILES for 12-[2-(2-fluorophenoxy)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene is Fc1ccccc1OCCSc1ncnc2sc3c(c12)CCC3.
What is the InChIKey of 12-[2-(2-fluorophenoxy)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene?
The InChIKey is DQIUDBINICLXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2OS2/c18-12-5-1-2-6-13(12)21-8-9-22-16-15-11-4-3-7-14(11)23-17(15)20-10-19-16/h1-2,5-6,10H,3-4,7-9H2.
What are the key properties of 12-[2-(2-fluorophenoxy)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene?
12-[2-(2-fluorophenoxy)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene has a molecular weight of 346.45 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-(2-fluorophenoxy)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene is sourced from PubChem (CID 7886686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).